Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 138 58 15 9122 2460 351 Max 139 59 16 9128 2485 356 Sum 9973 4177 1147 656925 178127 25509 bravais-lattice index = 14 lattice parameter (alat) = 15.0460 a.u. unit-cell volume = 2408.5279 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 67.0000 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)= 15.046041 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: /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 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 656925 G-vectors FFT dimensions: ( 125, 125, 125) Smooth grid: 178127 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 630, 146) NL pseudopotentials 1.87 Mb ( 315, 390) Each V/rho on FFT grid 0.48 Mb ( 31250) Each G-vector array 0.07 Mb ( 9126) G-vector shells 0.02 Mb ( 2113) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.61 Mb ( 630, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.74 Mb ( 390, 2, 146) Arrays for rho mixing 3.81 Mb ( 31250, 8) Initial potential from superposition of free atoms starting charge 121.95833, renormalised to 122.00000 Starting wfc are 142 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 9.6 secs per-process dynamical memory: 95.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 3.8 total cpu time spent up to now is 40.1 secs total energy = -962.84655103 Ry Harris-Foulkes estimate = -963.07982438 Ry estimated scf accuracy < 0.39503420 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 6.2 total cpu time spent up to now is 59.0 secs total energy = -962.93712419 Ry Harris-Foulkes estimate = -963.01181546 Ry estimated scf accuracy < 0.13741397 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 4.8 total cpu time spent up to now is 76.9 secs total energy = -962.96951273 Ry Harris-Foulkes estimate = -962.97548469 Ry estimated scf accuracy < 0.01260846 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.03E-05, avg # of iterations = 7.4 total cpu time spent up to now is 97.9 secs total energy = -962.97310269 Ry Harris-Foulkes estimate = -962.97340326 Ry estimated scf accuracy < 0.00148955 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 6.5 total cpu time spent up to now is 116.4 secs total energy = -962.97339560 Ry Harris-Foulkes estimate = -962.97339393 Ry estimated scf accuracy < 0.00001821 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.5 total cpu time spent up to now is 134.4 secs total energy = -962.97340696 Ry Harris-Foulkes estimate = -962.97340556 Ry estimated scf accuracy < 0.00000237 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 150.0 secs total energy = -962.97340769 Ry Harris-Foulkes estimate = -962.97340758 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 3.3 total cpu time spent up to now is 168.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22227 PWs) bands (ev): -47.8576 -47.8576 -47.8571 -47.8571 -47.8571 -47.8571 -47.8571 -47.8571 -47.8568 -47.8568 -47.8568 -47.8568 -19.9082 -19.9082 -19.9082 -19.9082 -19.9080 -19.9080 -19.9074 -19.9074 -19.9074 -19.9074 -19.8988 -19.8988 -19.7399 -19.7399 -19.7380 -19.7380 -19.7319 -19.7319 -19.7309 -19.7309 -19.7309 -19.7309 -19.7292 -19.7292 -19.7292 -19.7292 -19.7246 -19.7246 -19.7191 -19.7191 -19.7191 -19.7191 -19.7180 -19.7180 -19.7180 -19.7180 -11.7274 -11.7274 -11.4051 -11.4051 -11.4036 -11.4036 -11.4036 -11.4036 -11.3691 -11.3691 -11.3691 -11.3691 -11.2817 -11.2817 -11.2611 -11.2611 -5.5352 -5.5352 -5.5352 -5.5352 -4.8648 -4.8648 -4.8648 -4.8648 -4.8344 -4.8344 -1.7177 -1.7177 -0.8718 -0.8718 -0.8718 -0.8718 -0.8670 -0.8670 -0.7565 -0.7565 -0.7517 -0.7517 -0.7517 -0.7517 0.2701 0.2701 0.3297 0.3297 0.3297 0.3297 0.3856 0.3856 0.3856 0.3856 0.4154 0.4154 0.6666 0.6666 0.7189 0.7189 0.7189 0.7189 0.7379 0.7379 0.8000 0.8000 0.8000 0.8000 0.8903 0.8903 1.0195 1.0195 1.0195 1.0195 1.0758 1.0758 1.0758 1.0758 4.4972 4.4972 6.8659 6.8659 7.7656 7.7656 7.8935 7.8935 7.8935 7.8935 8.3270 8.3270 8.5845 8.5845 8.5845 8.5845 9.3064 9.3064 9.3064 9.3064 9.3146 9.3146 10.6429 10.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 22322 PWs) bands (ev): -47.8575 -47.8575 -47.8572 -47.8572 -47.8570 -47.8570 -47.8570 -47.8570 -47.8569 -47.8569 -47.8569 -47.8569 -19.9081 -19.9081 -19.9081 -19.9081 -19.9077 -19.9077 -19.9074 -19.9074 -19.9063 -19.9063 -19.9001 -19.9001 -19.7385 -19.7385 -19.7368 -19.7368 -19.7320 -19.7320 -19.7307 -19.7307 -19.7305 -19.7305 -19.7292 -19.7292 -19.7292 -19.7292 -19.7249 -19.7249 -19.7210 -19.7210 -19.7195 -19.7195 -19.7194 -19.7194 -19.7186 -19.7186 -11.6817 -11.6817 -11.4463 -11.4463 -11.4003 -11.4003 -11.3996 -11.3996 -11.3739 -11.3739 -11.3736 -11.3736 -11.2858 -11.2858 -11.2666 -11.2666 -5.5362 -5.5362 -5.5358 -5.5358 -4.8667 -4.8667 -4.8659 -4.8659 -4.8335 -4.8335 -1.6104 -1.6104 -0.7674 -0.7674 -0.7644 -0.7644 -0.7282 -0.7282 -0.6445 -0.6445 -0.6392 -0.6392 -0.6307 -0.6307 0.1828 0.1828 0.2239 0.2239 0.2248 0.2248 0.3941 0.3941 0.3953 0.3953 0.4304 0.4304 0.5604 0.5604 0.5804 0.5804 0.5915 0.5915 0.6068 0.6068 0.6701 0.6701 0.7475 0.7475 0.7821 0.7821 0.8827 0.8827 0.9408 0.9408 1.0072 1.0072 1.0483 1.0483 4.7914 4.7914 7.1694 7.1694 7.9160 7.9160 8.1743 8.1743 8.2512 8.2512 8.6164 8.6164 8.8915 8.8915 8.8922 8.8922 9.5509 9.5509 9.6002 9.6002 9.6044 9.6044 10.4248 10.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 22292 PWs) bands (ev): -47.8574 -47.8574 -47.8573 -47.8573 -47.8570 -47.8570 -47.8570 -47.8570 -47.8569 -47.8569 -47.8569 -47.8569 -19.9080 -19.9080 -19.9078 -19.9078 -19.9076 -19.9076 -19.9074 -19.9074 -19.9032 -19.9032 -19.9032 -19.9032 -19.7365 -19.7365 -19.7355 -19.7355 -19.7331 -19.7331 -19.7296 -19.7296 -19.7294 -19.7294 -19.7294 -19.7294 -19.7288 -19.7288 -19.7252 -19.7252 -19.7229 -19.7229 -19.7217 -19.7217 -19.7194 -19.7194 -19.7194 -19.7194 -11.5913 -11.5913 -11.5363 -11.5363 -11.3933 -11.3933 -11.3932 -11.3932 -11.3817 -11.3817 -11.3805 -11.3805 -11.2827 -11.2827 -11.2761 -11.2761 -5.5372 -5.5372 -5.5363 -5.5363 -4.8686 -4.8686 -4.8670 -4.8670 -4.8326 -4.8326 -1.4796 -1.4796 -0.6618 -0.6618 -0.6051 -0.6051 -0.6009 -0.6009 -0.5221 -0.5221 -0.5173 -0.5173 -0.1826 -0.1826 -0.0341 -0.0341 0.0602 0.0602 0.0818 0.0818 0.2359 0.2359 0.2839 0.2839 0.3231 0.3231 0.3245 0.3245 0.5046 0.5046 0.5169 0.5169 0.5263 0.5263 0.5584 0.5584 0.7100 0.7100 0.7228 0.7228 0.8216 0.8216 0.9011 0.9011 0.9645 0.9645 1.0244 1.0244 5.0795 5.0795 7.4656 7.4656 8.0918 8.0918 8.5818 8.5818 8.6864 8.6864 8.8948 8.8948 9.3735 9.3735 9.3740 9.3741 9.8605 9.8606 10.0274 10.0274 10.0827 10.0827 10.3024 10.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 22322 PWs) bands (ev): -47.8575 -47.8575 -47.8572 -47.8572 -47.8570 -47.8570 -47.8570 -47.8570 -47.8569 -47.8569 -47.8569 -47.8569 -19.9081 -19.9081 -19.9081 -19.9081 -19.9077 -19.9077 -19.9074 -19.9074 -19.9063 -19.9063 -19.9001 -19.9001 -19.7385 -19.7385 -19.7368 -19.7368 -19.7320 -19.7320 -19.7307 -19.7307 -19.7305 -19.7305 -19.7292 -19.7292 -19.7292 -19.7292 -19.7249 -19.7249 -19.7210 -19.7210 -19.7195 -19.7195 -19.7194 -19.7194 -19.7186 -19.7186 -11.6817 -11.6817 -11.4463 -11.4463 -11.4003 -11.4003 -11.3996 -11.3996 -11.3739 -11.3739 -11.3736 -11.3736 -11.2858 -11.2858 -11.2666 -11.2666 -5.5362 -5.5362 -5.5358 -5.5358 -4.8667 -4.8667 -4.8659 -4.8659 -4.8335 -4.8335 -1.6104 -1.6104 -0.7674 -0.7674 -0.7644 -0.7644 -0.7282 -0.7282 -0.6445 -0.6445 -0.6392 -0.6392 -0.6307 -0.6307 0.1828 0.1828 0.2239 0.2239 0.2248 0.2248 0.3941 0.3941 0.3953 0.3953 0.4304 0.4304 0.5604 0.5604 0.5804 0.5804 0.5915 0.5915 0.6068 0.6068 0.6701 0.6701 0.7475 0.7475 0.7821 0.7821 0.8827 0.8827 0.9408 0.9408 1.0072 1.0072 1.0483 1.0483 4.7914 4.7914 7.1694 7.1694 7.9160 7.9160 8.1743 8.1743 8.2512 8.2512 8.6164 8.6164 8.8915 8.8915 8.8922 8.8922 9.5509 9.5509 9.6002 9.6002 9.6044 9.6044 10.4248 10.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 22372 PWs) bands (ev): -47.8575 -47.8575 -47.8571 -47.8571 -47.8571 -47.8571 -47.8571 -47.8571 -47.8569 -47.8569 -47.8568 -47.8568 -19.9085 -19.9085 -19.9076 -19.9076 -19.9074 -19.9074 -19.9070 -19.9070 -19.9070 -19.9070 -19.9005 -19.9005 -19.7381 -19.7381 -19.7366 -19.7366 -19.7314 -19.7314 -19.7308 -19.7308 -19.7306 -19.7306 -19.7297 -19.7297 -19.7287 -19.7287 -19.7250 -19.7250 -19.7211 -19.7211 -19.7205 -19.7205 -19.7197 -19.7197 -19.7187 -19.7187 -11.6676 -11.6676 -11.4188 -11.4188 -11.4138 -11.4138 -11.4129 -11.4129 -11.4016 -11.4016 -11.3607 -11.3607 -11.2911 -11.2911 -11.2637 -11.2637 -5.5377 -5.5377 -5.5349 -5.5349 -4.8693 -4.8693 -4.8644 -4.8644 -4.8332 -4.8332 -1.5731 -1.5731 -0.7176 -0.7176 -0.7137 -0.7137 -0.6848 -0.6848 -0.6070 -0.6070 -0.6068 -0.6068 -0.5778 -0.5778 0.1373 0.1373 0.1724 0.1724 0.2446 0.2446 0.3073 0.3073 0.3967 0.3967 0.4707 0.4707 0.5071 0.5071 0.5240 0.5240 0.5582 0.5582 0.5765 0.5765 0.7049 0.7049 0.7535 0.7535 0.7575 0.7575 0.8140 0.8140 0.8568 0.8568 0.9256 0.9256 1.0732 1.0732 4.8775 4.8775 7.3068 7.3068 8.1060 8.1060 8.2196 8.2196 8.3552 8.3552 8.7005 8.7005 8.8635 8.8635 9.0974 9.0974 9.5578 9.5578 9.7263 9.7263 9.7337 9.7337 10.4225 10.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 22303 PWs) bands (ev): -47.8574 -47.8574 -47.8572 -47.8572 -47.8570 -47.8570 -47.8570 -47.8570 -47.8570 -47.8570 -47.8569 -47.8569 -19.9084 -19.9084 -19.9077 -19.9077 -19.9071 -19.9071 -19.9065 -19.9065 -19.9048 -19.9048 -19.9026 -19.9026 -19.7360 -19.7360 -19.7351 -19.7351 -19.7322 -19.7322 -19.7309 -19.7309 -19.7300 -19.7300 -19.7290 -19.7290 -19.7278 -19.7278 -19.7247 -19.7247 -19.7235 -19.7235 -19.7221 -19.7221 -19.7202 -19.7202 -19.7194 -19.7194 -11.5848 -11.5848 -11.4932 -11.4932 -11.4360 -11.4360 -11.4125 -11.4125 -11.3931 -11.3931 -11.3621 -11.3621 -11.2864 -11.2864 -11.2690 -11.2690 -5.5385 -5.5385 -5.5356 -5.5356 -4.8709 -4.8709 -4.8659 -4.8659 -4.8323 -4.8323 -1.4374 -1.4374 -0.5595 -0.5595 -0.5517 -0.5517 -0.5078 -0.5078 -0.4239 -0.4239 -0.4137 -0.4137 -0.3016 -0.3016 -0.0890 -0.0890 -0.0216 -0.0216 0.0521 0.0521 0.1041 0.1041 0.2638 0.2638 0.3207 0.3207 0.3972 0.3972 0.4644 0.4644 0.5266 0.5266 0.5637 0.5637 0.6131 0.6131 0.6532 0.6532 0.6871 0.6871 0.7456 0.7456 0.8025 0.8025 0.8634 0.8634 1.0234 1.0234 5.1512 5.1512 7.7748 7.7748 8.2385 8.2385 8.6106 8.6106 8.8387 8.8387 9.0983 9.0983 9.2525 9.2525 9.6592 9.6592 9.8879 9.8879 10.0291 10.0291 10.0940 10.0940 10.2996 10.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 22268 PWs) bands (ev): -47.8574 -47.8574 -47.8572 -47.8572 -47.8571 -47.8571 -47.8570 -47.8570 -47.8569 -47.8569 -47.8569 -47.8569 -19.9083 -19.9083 -19.9079 -19.9079 -19.9074 -19.9074 -19.9066 -19.9066 -19.9051 -19.9051 -19.9018 -19.9018 -19.7367 -19.7367 -19.7355 -19.7355 -19.7320 -19.7320 -19.7312 -19.7312 -19.7296 -19.7296 -19.7292 -19.7292 -19.7283 -19.7283 -19.7248 -19.7248 -19.7229 -19.7229 -19.7212 -19.7212 -19.7197 -19.7197 -19.7194 -19.7194 -11.6162 -11.6162 -11.4742 -11.4742 -11.4398 -11.4398 -11.3979 -11.3979 -11.3767 -11.3767 -11.3763 -11.3763 -11.2820 -11.2820 -11.2720 -11.2720 -5.5370 -5.5370 -5.5365 -5.5365 -4.8683 -4.8683 -4.8674 -4.8674 -4.8326 -4.8326 -1.4840 -1.4840 -0.6386 -0.6386 -0.6099 -0.6099 -0.5384 -0.5384 -0.5322 -0.5322 -0.4563 -0.4563 -0.4223 -0.4223 -0.1318 -0.1318 0.1404 0.1404 0.2157 0.2157 0.2386 0.2386 0.2635 0.2635 0.2966 0.2966 0.4655 0.4655 0.4732 0.4732 0.5262 0.5262 0.5763 0.5763 0.6489 0.6489 0.6599 0.6599 0.7469 0.7469 0.7633 0.7633 0.8220 0.8220 0.9085 0.9085 1.0159 1.0159 5.0678 5.0678 7.5765 7.5765 8.1974 8.1974 8.3712 8.3712 8.6814 8.6814 9.0472 9.0472 9.2877 9.2877 9.3275 9.3275 9.7824 9.7824 9.9021 9.9021 9.9601 9.9601 10.3206 10.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 22292 PWs) bands (ev): -47.8573 -47.8573 -47.8573 -47.8573 -47.8570 -47.8570 -47.8570 -47.8570 -47.8570 -47.8570 -47.8569 -47.8569 -19.9080 -19.9080 -19.9078 -19.9078 -19.9076 -19.9076 -19.9074 -19.9074 -19.9032 -19.9032 -19.9032 -19.9032 -19.7365 -19.7365 -19.7355 -19.7355 -19.7331 -19.7331 -19.7296 -19.7296 -19.7294 -19.7294 -19.7294 -19.7294 -19.7288 -19.7288 -19.7252 -19.7252 -19.7229 -19.7229 -19.7217 -19.7217 -19.7194 -19.7194 -19.7194 -19.7194 -11.5913 -11.5913 -11.5363 -11.5363 -11.3933 -11.3933 -11.3932 -11.3932 -11.3817 -11.3817 -11.3805 -11.3805 -11.2827 -11.2827 -11.2761 -11.2761 -5.5372 -5.5372 -5.5363 -5.5363 -4.8686 -4.8686 -4.8670 -4.8670 -4.8326 -4.8326 -1.4796 -1.4796 -0.6618 -0.6618 -0.6051 -0.6051 -0.6009 -0.6009 -0.5221 -0.5221 -0.5173 -0.5173 -0.1826 -0.1826 -0.0341 -0.0341 0.0602 0.0602 0.0818 0.0818 0.2359 0.2359 0.2839 0.2839 0.3231 0.3231 0.3245 0.3245 0.5046 0.5046 0.5169 0.5169 0.5263 0.5263 0.5584 0.5584 0.7100 0.7100 0.7228 0.7228 0.8216 0.8216 0.9011 0.9011 0.9645 0.9645 1.0244 1.0244 5.0795 5.0795 7.4656 7.4656 8.0918 8.0918 8.5818 8.5818 8.6864 8.6864 8.8948 8.8948 9.3735 9.3735 9.3740 9.3740 9.8605 9.8605 10.0274 10.0274 10.0827 10.0827 10.3022 10.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 22303 PWs) bands (ev): -47.8574 -47.8574 -47.8572 -47.8572 -47.8570 -47.8570 -47.8570 -47.8570 -47.8570 -47.8570 -47.8569 -47.8569 -19.9084 -19.9084 -19.9077 -19.9077 -19.9071 -19.9071 -19.9065 -19.9065 -19.9048 -19.9048 -19.9026 -19.9026 -19.7360 -19.7360 -19.7351 -19.7351 -19.7322 -19.7322 -19.7309 -19.7309 -19.7300 -19.7300 -19.7290 -19.7290 -19.7278 -19.7278 -19.7247 -19.7247 -19.7236 -19.7236 -19.7220 -19.7220 -19.7202 -19.7202 -19.7194 -19.7194 -11.5848 -11.5848 -11.4932 -11.4932 -11.4360 -11.4360 -11.4125 -11.4125 -11.3931 -11.3931 -11.3621 -11.3621 -11.2864 -11.2864 -11.2690 -11.2690 -5.5385 -5.5385 -5.5356 -5.5356 -4.8709 -4.8709 -4.8659 -4.8659 -4.8323 -4.8323 -1.4374 -1.4374 -0.5595 -0.5595 -0.5517 -0.5517 -0.5078 -0.5078 -0.4239 -0.4239 -0.4137 -0.4137 -0.3016 -0.3016 -0.0890 -0.0890 -0.0216 -0.0216 0.0521 0.0521 0.1041 0.1041 0.2638 0.2638 0.3207 0.3207 0.3972 0.3972 0.4644 0.4644 0.5266 0.5266 0.5637 0.5637 0.6131 0.6131 0.6532 0.6532 0.6871 0.6871 0.7456 0.7456 0.8025 0.8025 0.8634 0.8634 1.0234 1.0234 5.1512 5.1512 7.7748 7.7748 8.2385 8.2385 8.6106 8.6106 8.8387 8.8387 9.0983 9.0983 9.2525 9.2525 9.6592 9.6592 9.8879 9.8879 10.0291 10.0291 10.0940 10.0940 10.2997 10.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 22244 PWs) bands (ev): -47.8574 -47.8574 -47.8571 -47.8571 -47.8571 -47.8571 -47.8571 -47.8571 -47.8571 -47.8571 -47.8568 -47.8568 -19.9086 -19.9086 -19.9067 -19.9067 -19.9066 -19.9066 -19.9063 -19.9063 -19.9056 -19.9056 -19.9028 -19.9028 -19.7353 -19.7353 -19.7347 -19.7347 -19.7317 -19.7317 -19.7313 -19.7313 -19.7301 -19.7301 -19.7289 -19.7289 -19.7266 -19.7266 -19.7251 -19.7251 -19.7236 -19.7236 -19.7233 -19.7233 -19.7211 -19.7211 -19.7191 -19.7191 -11.5559 -11.5559 -11.4940 -11.4940 -11.4308 -11.4308 -11.4231 -11.4231 -11.4221 -11.4221 -11.3523 -11.3523 -11.3004 -11.3004 -11.2610 -11.2610 -5.5402 -5.5402 -5.5346 -5.5346 -4.8738 -4.8738 -4.8641 -4.8641 -4.8320 -4.8320 -1.3918 -1.3918 -0.4882 -0.4882 -0.4876 -0.4876 -0.4001 -0.4001 -0.3265 -0.3265 -0.2853 -0.2853 -0.1951 -0.1951 -0.1900 -0.1900 -0.1197 -0.1197 0.0857 0.0857 0.1025 0.1025 0.2249 0.2249 0.2265 0.2265 0.2307 0.2307 0.2504 0.2504 0.4686 0.4686 0.5588 0.5588 0.6341 0.6341 0.6698 0.6698 0.7097 0.7097 0.7477 0.7477 0.7521 0.7521 0.7551 0.7551 1.0715 1.0715 5.2213 5.2213 8.0441 8.0441 8.5050 8.5050 8.6314 8.6314 8.8226 8.8226 9.2725 9.2725 9.5010 9.5010 9.6074 9.6074 9.8601 9.8601 10.1116 10.1116 10.4196 10.4196 10.4470 10.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 22303 PWs) bands (ev): -47.8574 -47.8574 -47.8572 -47.8572 -47.8570 -47.8570 -47.8570 -47.8570 -47.8570 -47.8570 -47.8569 -47.8569 -19.9084 -19.9084 -19.9077 -19.9077 -19.9071 -19.9071 -19.9065 -19.9065 -19.9048 -19.9048 -19.9026 -19.9026 -19.7360 -19.7360 -19.7351 -19.7351 -19.7322 -19.7322 -19.7309 -19.7309 -19.7300 -19.7300 -19.7290 -19.7290 -19.7278 -19.7278 -19.7247 -19.7247 -19.7236 -19.7236 -19.7220 -19.7220 -19.7202 -19.7202 -19.7194 -19.7194 -11.5848 -11.5848 -11.4932 -11.4932 -11.4360 -11.4360 -11.4125 -11.4125 -11.3931 -11.3931 -11.3621 -11.3621 -11.2864 -11.2864 -11.2690 -11.2690 -5.5385 -5.5385 -5.5356 -5.5356 -4.8709 -4.8709 -4.8659 -4.8659 -4.8323 -4.8323 -1.4374 -1.4374 -0.5595 -0.5595 -0.5517 -0.5517 -0.5078 -0.5078 -0.4239 -0.4239 -0.4137 -0.4137 -0.3016 -0.3016 -0.0890 -0.0890 -0.0216 -0.0216 0.0521 0.0521 0.1041 0.1041 0.2638 0.2638 0.3207 0.3207 0.3972 0.3972 0.4644 0.4644 0.5266 0.5266 0.5637 0.5637 0.6131 0.6131 0.6532 0.6532 0.6871 0.6871 0.7456 0.7456 0.8025 0.8025 0.8634 0.8634 1.0234 1.0234 5.1512 5.1512 7.7748 7.7748 8.2385 8.2385 8.6106 8.6106 8.8387 8.8387 9.0983 9.0983 9.2525 9.2525 9.6592 9.6592 9.8879 9.8879 10.0291 10.0291 10.0940 10.0940 10.2996 10.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 22268 PWs) bands (ev): -47.8574 -47.8574 -47.8572 -47.8572 -47.8571 -47.8571 -47.8570 -47.8570 -47.8569 -47.8569 -47.8569 -47.8569 -19.9083 -19.9083 -19.9079 -19.9079 -19.9074 -19.9074 -19.9066 -19.9066 -19.9051 -19.9051 -19.9018 -19.9018 -19.7367 -19.7367 -19.7355 -19.7355 -19.7320 -19.7320 -19.7312 -19.7312 -19.7296 -19.7296 -19.7292 -19.7292 -19.7283 -19.7283 -19.7248 -19.7248 -19.7229 -19.7229 -19.7212 -19.7212 -19.7197 -19.7197 -19.7194 -19.7194 -11.6162 -11.6162 -11.4742 -11.4742 -11.4398 -11.4398 -11.3979 -11.3979 -11.3767 -11.3767 -11.3763 -11.3763 -11.2820 -11.2820 -11.2720 -11.2720 -5.5370 -5.5370 -5.5365 -5.5365 -4.8683 -4.8683 -4.8674 -4.8674 -4.8326 -4.8326 -1.4840 -1.4840 -0.6386 -0.6386 -0.6099 -0.6099 -0.5384 -0.5384 -0.5322 -0.5322 -0.4563 -0.4563 -0.4223 -0.4223 -0.1318 -0.1318 0.1404 0.1404 0.2157 0.2157 0.2386 0.2386 0.2635 0.2635 0.2966 0.2966 0.4655 0.4655 0.4732 0.4732 0.5262 0.5262 0.5763 0.5763 0.6489 0.6489 0.6599 0.6599 0.7469 0.7469 0.7633 0.7633 0.8220 0.8220 0.9085 0.9085 1.0159 1.0159 5.0678 5.0678 7.5765 7.5765 8.1974 8.1974 8.3712 8.3712 8.6814 8.6814 9.0472 9.0472 9.2877 9.2877 9.3275 9.3275 9.7824 9.7824 9.9021 9.9021 9.9601 9.9601 10.3206 10.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 22308 PWs) bands (ev): -47.8573 -47.8573 -47.8573 -47.8573 -47.8571 -47.8571 -47.8571 -47.8571 -47.8569 -47.8569 -47.8569 -47.8569 -19.9083 -19.9083 -19.9081 -19.9081 -19.9062 -19.9062 -19.9062 -19.9062 -19.9042 -19.9042 -19.9039 -19.9039 -19.7348 -19.7348 -19.7348 -19.7348 -19.7324 -19.7324 -19.7312 -19.7312 -19.7302 -19.7302 -19.7292 -19.7292 -19.7259 -19.7259 -19.7255 -19.7255 -19.7238 -19.7238 -19.7232 -19.7232 -19.7203 -19.7203 -19.7198 -19.7198 -11.5387 -11.5387 -11.4834 -11.4834 -11.4632 -11.4632 -11.4621 -11.4621 -11.3735 -11.3735 -11.3659 -11.3659 -11.2764 -11.2764 -11.2762 -11.2762 -5.5388 -5.5388 -5.5359 -5.5359 -4.8714 -4.8714 -4.8664 -4.8664 -4.8320 -4.8320 -1.3867 -1.3867 -0.4825 -0.4825 -0.3859 -0.3859 -0.3648 -0.3648 -0.3256 -0.3256 -0.3140 -0.3140 -0.2701 -0.2701 -0.1422 -0.1422 -0.1285 -0.1285 -0.0628 -0.0628 -0.0505 -0.0505 -0.0290 -0.0290 0.4491 0.4491 0.4660 0.4660 0.4929 0.4929 0.5003 0.5003 0.5488 0.5488 0.5504 0.5504 0.5788 0.5788 0.6457 0.6457 0.7596 0.7596 0.7659 0.7659 0.8033 0.8033 0.9832 0.9832 5.2340 5.2340 8.2635 8.2635 8.3245 8.3245 8.3862 8.3862 9.1808 9.1808 9.3243 9.3243 9.4587 9.4587 9.4717 9.4717 10.2168 10.2168 10.2183 10.2183 10.2642 10.2642 10.3780 10.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3508 ev ! total energy = -962.97340773 Ry Harris-Foulkes estimate = -962.97340772 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -589.86237924 Ry hartree contribution = 338.69726218 Ry xc contribution = -198.90106682 Ry ewald contribution = -512.90722385 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na6CdCl8.save init_run : 5.42s CPU 5.76s WALL ( 1 calls) electrons : 155.35s CPU 159.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.35s CPU 4.42s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 131.05s CPU 131.99s WALL ( 9 calls) sum_band : 21.33s CPU 22.93s WALL ( 9 calls) v_of_rho : 0.30s CPU 0.34s WALL ( 9 calls) v_h : 0.03s CPU 0.03s WALL ( 9 calls) v_xc : 0.27s CPU 0.31s WALL ( 9 calls) newd : 2.55s CPU 4.01s WALL ( 9 calls) mix_rho : 0.18s CPU 0.20s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.30s WALL ( 247 calls) cegterg : 127.16s CPU 128.00s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.40s WALL ( 117 calls) addusdens : 1.92s CPU 3.34s WALL ( 9 calls) Called by *egterg: h_psi : 87.22s CPU 88.13s WALL ( 702 calls) s_psi : 6.08s CPU 6.10s WALL ( 702 calls) g_psi : 0.11s CPU 0.11s WALL ( 572 calls) cdiaghg : 23.71s CPU 23.80s WALL ( 676 calls) cegterg:over : 5.32s CPU 5.21s WALL ( 572 calls) cegterg:upda : 4.13s CPU 4.14s WALL ( 572 calls) cegterg:last : 1.41s CPU 1.43s WALL ( 117 calls) cdiaghg:chol : 1.05s CPU 1.15s WALL ( 676 calls) cdiaghg:inve : 0.90s CPU 0.91s WALL ( 676 calls) cdiaghg:para : 1.87s CPU 1.80s WALL ( 1352 calls) Called by h_psi: h_psi:vloc : 75.24s CPU 76.04s WALL ( 702 calls) h_psi:vnl : 11.76s CPU 11.89s WALL ( 702 calls) add_vuspsi : 5.98s CPU 6.07s WALL ( 702 calls) General routines calbec : 7.87s CPU 7.91s WALL ( 819 calls) fft : 0.76s CPU 0.94s WALL ( 273 calls) ffts : 0.10s CPU 0.07s WALL ( 72 calls) fftw : 83.42s CPU 84.43s WALL ( 217344 calls) interpolate : 0.26s CPU 0.30s WALL ( 72 calls) Parallel routines fft_scatter : 39.45s CPU 40.00s WALL ( 217689 calls) PWSCF : 2m49.76s CPU 2m57.44s WALL This run was terminated on: 6: 0:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=