Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:45:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 15 4 2543 397 64 Max 54 16 5 2550 414 71 Sum 1921 559 163 91703 14625 2415 bravais-lattice index = 14 lattice parameter (alat) = 6.6045 a.u. unit-cell volume = 335.9304 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 47.0000 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)= 6.604479 celldm(2)= 1.000000 celldm(3)= 1.346489 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.346489 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.742672 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Cd 12.00 112.41100 Cd( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1485344), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2970688), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1485344), wk = 0.0187500 k( 6) = ( 0.0000000 0.1443376 0.2970688), wk = 0.0187500 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1485344), wk = 0.0187500 k( 9) = ( 0.0000000 0.2886751 0.2970688), wk = 0.0187500 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1485344), wk = 0.0187500 k( 12) = ( 0.0000000 0.4330127 0.2970688), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1485344), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2970688), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1485344), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2970688), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1485344), wk = 0.0375000 k( 21) = ( 0.1250000 0.3608439 0.2970688), wk = 0.0375000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1485344), wk = 0.0375000 k( 24) = ( 0.1250000 0.5051815 0.2970688), wk = 0.0375000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1485344), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2970688), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1485344), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2970688), wk = 0.0375000 k( 31) = ( 0.0000000 0.1443376 -0.1485344), wk = 0.0187500 k( 32) = ( 0.0000000 0.1443376 -0.2970688), wk = 0.0187500 k( 33) = ( 0.0000000 0.2886751 -0.1485344), wk = 0.0187500 k( 34) = ( 0.0000000 0.2886751 -0.2970688), wk = 0.0187500 k( 35) = ( 0.0000000 0.4330127 -0.1485344), wk = 0.0187500 k( 36) = ( 0.0000000 0.4330127 -0.2970688), wk = 0.0187500 k( 37) = ( -0.1250000 0.3608439 -0.1485344), wk = 0.0375000 k( 38) = ( -0.1250000 0.3608439 -0.2970688), wk = 0.0375000 k( 39) = ( -0.1250000 0.5051815 -0.1485344), wk = 0.0375000 k( 40) = ( -0.1250000 0.5051815 -0.2970688), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0187500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0187500 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0187500 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0187500 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0187500 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0375000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0375000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0375000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0375000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 k( 31) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0187500 k( 32) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0187500 k( 33) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0187500 k( 34) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0187500 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0187500 k( 36) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0187500 k( 37) = ( -0.1250000 0.3750000 -0.2000000), wk = 0.0375000 k( 38) = ( -0.1250000 0.3750000 -0.4000000), wk = 0.0375000 k( 39) = ( -0.1250000 0.5000000 -0.2000000), wk = 0.0375000 k( 40) = ( -0.1250000 0.5000000 -0.4000000), wk = 0.0375000 Dense grid: 91703 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 14625 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 104, 34) NL pseudopotentials 0.05 Mb ( 52, 66) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2549) G-vector shells 0.01 Mb ( 1215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 104, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 66, 2, 34) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 25.99611, renormalised to 26.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 29.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 5.3 secs total energy = -167.14431249 Ry Harris-Foulkes estimate = -167.80111585 Ry estimated scf accuracy < 0.92466411 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 3.2 total cpu time spent up to now is 7.5 secs total energy = -167.34750002 Ry Harris-Foulkes estimate = -167.85186074 Ry estimated scf accuracy < 1.06509907 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.2 total cpu time spent up to now is 8.9 secs total energy = -167.46031719 Ry Harris-Foulkes estimate = -167.48761819 Ry estimated scf accuracy < 0.06317849 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 3.8 total cpu time spent up to now is 11.6 secs total energy = -167.56259983 Ry Harris-Foulkes estimate = -167.59273633 Ry estimated scf accuracy < 0.08513423 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.9 secs total energy = -167.55977148 Ry Harris-Foulkes estimate = -167.56761628 Ry estimated scf accuracy < 0.01781074 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-05, avg # of iterations = 3.3 total cpu time spent up to now is 15.0 secs total energy = -167.56826030 Ry Harris-Foulkes estimate = -167.56931819 Ry estimated scf accuracy < 0.00217256 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-06, avg # of iterations = 3.5 total cpu time spent up to now is 16.8 secs total energy = -167.56859302 Ry Harris-Foulkes estimate = -167.56861588 Ry estimated scf accuracy < 0.00005625 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 4.3 total cpu time spent up to now is 19.5 secs total energy = -167.56873958 Ry Harris-Foulkes estimate = -167.56875810 Ry estimated scf accuracy < 0.00006110 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20.9 secs total energy = -167.56873463 Ry Harris-Foulkes estimate = -167.56874192 Ry estimated scf accuracy < 0.00001951 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 2.8 total cpu time spent up to now is 22.6 secs total energy = -167.56873965 Ry Harris-Foulkes estimate = -167.56873969 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 3.8 total cpu time spent up to now is 25.2 secs total energy = -167.56873996 Ry Harris-Foulkes estimate = -167.56873996 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 27.3 secs total energy = -167.56873977 Ry Harris-Foulkes estimate = -167.56874011 Ry estimated scf accuracy < 0.00000074 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 29.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1813 PWs) bands (ev): -14.3114 -14.3114 -13.4601 -13.4601 -3.0982 -3.0982 -1.8666 -1.8666 -1.5545 -1.5545 -0.8932 -0.8932 -0.7028 -0.7028 -0.0977 -0.0977 0.1861 0.1861 3.5938 3.5938 3.6377 3.6377 4.4601 4.4601 4.5174 4.5174 6.8141 6.8141 11.3200 11.3200 14.7781 14.7781 17.7980 17.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1485 ( 1807 PWs) bands (ev): -14.2393 -14.2393 -13.5459 -13.5459 -2.9683 -2.9683 -1.8622 -1.8622 -1.5509 -1.5509 -0.8922 -0.8922 -0.7062 -0.7062 -0.1572 -0.1572 -0.0151 -0.0151 3.5237 3.5237 3.5655 3.5655 4.5427 4.5427 4.5968 4.5968 7.2934 7.2934 10.9983 10.9983 14.8815 14.8815 17.7703 17.7704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2971 ( 1802 PWs) bands (ev): -14.0524 -14.0524 -13.7547 -13.7547 -2.7146 -2.7146 -1.8553 -1.8553 -1.5429 -1.5429 -0.8866 -0.8866 -0.7112 -0.7112 -0.5367 -0.5367 -0.0868 -0.0868 3.4274 3.4274 3.4687 3.4687 4.6562 4.6562 4.7082 4.7082 8.4718 8.4718 9.9175 9.9175 15.7276 15.7276 17.6804 17.6805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1821 PWs) bands (ev): -14.2582 -14.2582 -13.4791 -13.4791 -2.9555 -2.9555 -1.8734 -1.8734 -1.5584 -1.5584 -0.9166 -0.9166 -0.7454 -0.7454 -0.1436 -0.1436 0.3295 0.3295 3.0507 3.0507 3.4748 3.4748 4.2680 4.2680 4.5246 4.5246 7.5188 7.5188 11.8131 11.8131 14.5833 14.5833 16.7357 16.7357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1485 ( 1828 PWs) bands (ev): -14.1908 -14.1908 -13.5573 -13.5573 -2.8375 -2.8375 -1.8997 -1.8997 -1.5634 -1.5634 -0.9230 -0.9230 -0.7473 -0.7473 -0.1522 -0.1522 0.1291 0.1291 3.1686 3.1686 3.3615 3.3615 4.2299 4.2299 4.6558 4.6558 7.9002 7.9002 11.4162 11.4162 14.7053 14.7053 16.9902 16.9902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2971 ( 1832 PWs) bands (ev): -14.0212 -14.0212 -13.7434 -13.7434 -2.6126 -2.6126 -1.9758 -1.9758 -1.5863 -1.5863 -0.9354 -0.9354 -0.7600 -0.7600 -0.1791 -0.1791 -0.1174 -0.1174 3.2487 3.2487 3.3629 3.3629 4.2316 4.2316 4.6631 4.6631 8.9380 8.9380 10.2678 10.2678 15.5811 15.5811 17.1229 17.1229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1822 PWs) bands (ev): -14.1192 -14.1192 -13.5332 -13.5332 -2.6016 -2.6016 -1.9061 -1.9061 -1.5153 -1.5153 -1.0007 -1.0007 -0.7836 -0.7836 -0.2742 -0.2742 0.6780 0.6780 2.2042 2.2042 3.1043 3.1043 3.6393 3.6393 4.6133 4.6133 8.9267 8.9267 12.9428 12.9428 13.8794 13.8794 15.5445 15.5445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1485 ( 1834 PWs) bands (ev): -14.0612 -14.0612 -13.5963 -13.5963 -2.4639 -2.4639 -2.0339 -2.0339 -1.5067 -1.5067 -1.0071 -1.0071 -0.7770 -0.7770 -0.2655 -0.2655 0.4791 0.4791 2.3215 2.3215 3.0588 3.0588 3.7375 3.7375 4.6718 4.6718 9.1763 9.1763 12.1887 12.1887 14.1382 14.1382 16.1884 16.1884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2971 ( 1827 PWs) bands (ev): -13.9385 -13.9385 -13.7234 -13.7234 -2.3544 -2.3544 -2.1872 -2.1872 -1.5188 -1.5188 -1.0239 -1.0239 -0.7729 -0.7729 -0.2822 -0.2822 0.4208 0.4208 2.6187 2.6187 3.1780 3.1780 3.5887 3.5887 4.5476 4.5476 9.9506 9.9506 10.9513 10.9513 14.8773 14.8773 16.5322 16.5322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1832 PWs) bands (ev): -13.9488 -13.9488 -13.6150 -13.6150 -2.3756 -2.3756 -1.7101 -1.7101 -1.4747 -1.4747 -1.1579 -1.1579 -0.6842 -0.6842 -0.4749 -0.4749 1.0427 1.0427 1.7316 1.7316 2.6925 2.6925 2.8629 2.8629 4.7074 4.7074 10.3812 10.3812 12.7022 12.7022 14.1047 14.1047 15.0695 15.0695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1485 ( 1830 PWs) bands (ev): -13.9043 -13.9043 -13.6591 -13.6591 -2.3157 -2.3157 -1.8071 -1.8071 -1.4797 -1.4797 -1.1420 -1.1420 -0.6843 -0.6843 -0.4416 -0.4416 0.7805 0.7805 1.7750 1.7750 2.7355 2.7355 3.1574 3.1574 4.6678 4.6678 10.5923 10.5923 12.0855 12.0855 13.9627 13.9627 15.7367 15.7367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2971 ( 1824 PWs) bands (ev): -13.8530 -13.8530 -13.7053 -13.7053 -2.4779 -2.4779 -1.7926 -1.7926 -1.4802 -1.4802 -1.1338 -1.1338 -0.6757 -0.6757 -0.4558 -0.4558 0.7462 0.7462 2.0957 2.0957 2.9254 2.9254 3.0860 3.0860 4.4641 4.4641 11.0595 11.0595 11.3310 11.3310 14.2916 14.2916 15.3646 15.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1848 PWs) bands (ev): -13.8423 -13.8423 -13.6837 -13.6837 -2.3640 -2.3640 -1.6024 -1.6024 -1.2652 -1.2652 -1.2445 -1.2445 -0.7451 -0.7451 -0.5342 -0.5342 1.0781 1.0781 1.9619 1.9619 2.2534 2.2534 2.5110 2.5110 4.7464 4.7464 11.5713 11.5713 11.7014 11.7014 14.0876 14.0876 15.6893 15.6893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1485 ( 1832 PWs) bands (ev): -13.8409 -13.8409 -13.6804 -13.6804 -2.4483 -2.4483 -1.6139 -1.6139 -1.3746 -1.3746 -1.1265 -1.1265 -0.7203 -0.7203 -0.5305 -0.5305 0.9865 0.9865 1.8913 1.8913 2.5422 2.5422 2.6222 2.6222 4.6303 4.6303 11.3195 11.3195 11.9349 11.9349 13.8444 13.8444 15.0303 15.0303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2971 ( 1828 PWs) bands (ev): -13.8387 -13.8387 -13.6751 -13.6751 -2.5863 -2.5863 -1.5798 -1.5798 -1.3665 -1.3665 -1.1765 -1.1765 -0.6938 -0.6938 -0.5333 -0.5333 0.8260 0.8260 2.1699 2.1699 2.6492 2.6492 2.8243 2.8243 4.4133 4.4133 11.1626 11.1626 11.9723 11.9723 13.9222 13.9222 14.8085 14.8085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1817 PWs) bands (ev): -14.1622 -14.1622 -13.5153 -13.5153 -2.6990 -2.6990 -1.9243 -1.9243 -1.5202 -1.5202 -0.9519 -0.9519 -0.7967 -0.7967 -0.2223 -0.2223 0.5682 0.5682 2.4111 2.4111 3.1205 3.1205 4.2173 4.2173 4.2756 4.2756 8.5429 8.5429 12.6433 12.6433 14.1158 14.1158 15.9050 15.9050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1485 ( 1828 PWs) bands (ev): -14.1073 -14.1073 -13.5755 -13.5755 -2.6325 -2.6325 -1.9796 -1.9796 -1.5291 -1.5291 -0.9639 -0.9639 -0.7947 -0.7947 -0.2296 -0.2296 0.4654 0.4654 2.5675 2.5675 3.1410 3.1410 4.0858 4.0858 4.3518 4.3518 8.8287 8.8287 12.0914 12.0914 14.3644 14.3644 15.9484 15.9484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2971 ( 1835 PWs) bands (ev): -13.9715 -13.9715 -13.7198 -13.7198 -2.4618 -2.4618 -2.1388 -2.1388 -1.5407 -1.5407 -0.9891 -0.9891 -0.7863 -0.7863 -0.2434 -0.2434 0.3305 0.3305 2.8214 2.8214 3.2122 3.2122 3.8537 3.8537 4.4273 4.4273 9.6427 9.6427 10.8435 10.8435 15.2286 15.2286 16.5436 16.5436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1826 PWs) bands (ev): -14.0083 -14.0083 -13.5814 -13.5814 -2.3576 -2.3576 -1.9560 -1.9560 -1.4599 -1.4599 -1.0574 -1.0574 -0.7358 -0.7358 -0.3404 -0.3404 0.9281 0.9281 1.7471 1.7471 2.6557 2.6557 3.5922 3.5922 4.3538 4.3538 9.9389 9.9389 13.2394 13.2394 13.8487 13.8487 15.2719 15.2719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1485 ( 1825 PWs) bands (ev): -13.9645 -13.9645 -13.6258 -13.6258 -2.2424 -2.2424 -2.1010 -2.1010 -1.4604 -1.4604 -1.0623 -1.0623 -0.7283 -0.7283 -0.3349 -0.3349 0.7607 0.7607 1.8695 1.8695 2.7128 2.7128 3.6727 3.6727 4.3525 4.3525 10.1291 10.1291 12.5360 12.5360 13.9786 13.9786 15.4654 15.4654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2971 ( 1821 PWs) bands (ev): -13.8827 -13.8827 -13.7060 -13.7060 -2.3383 -2.3383 -2.0965 -2.0965 -1.4774 -1.4774 -1.0800 -1.0800 -0.7069 -0.7069 -0.3556 -0.3556 0.7179 0.7179 2.1955 2.1955 2.7693 2.7693 3.5638 3.5638 4.3067 4.3067 10.6876 10.6876 11.4583 11.4583 14.5568 14.5568 15.7160 15.7160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1832 PWs) bands (ev): -13.8599 -13.8599 -13.6650 -13.6650 -2.2984 -2.2984 -1.7830 -1.7830 -1.3947 -1.3947 -1.1190 -1.1190 -0.6835 -0.6835 -0.3766 -0.3766 1.0411 1.0411 1.5784 1.5784 2.4002 2.4002 2.9092 2.9092 4.4222 4.4222 11.2539 11.2539 12.3809 12.3809 14.1270 14.1270 15.3364 15.3364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1485 ( 1829 PWs) bands (ev): -13.8355 -13.8355 -13.6866 -13.6866 -2.3186 -2.3186 -1.7954 -1.7954 -1.4053 -1.4053 -1.1323 -1.1323 -0.6725 -0.6725 -0.3687 -0.3687 0.8758 0.8758 1.5931 1.5931 2.5103 2.5103 3.1242 3.1242 4.3678 4.3678 11.4568 11.4568 12.0237 12.0237 13.9859 13.9859 15.0913 15.0913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2971 ( 1824 PWs) bands (ev): -13.8196 -13.8196 -13.6958 -13.6958 -2.4578 -2.4578 -1.7296 -1.7296 -1.4436 -1.4436 -1.1551 -1.1551 -0.6509 -0.6509 -0.3923 -0.3923 0.7686 0.7686 1.9075 1.9075 2.4716 2.4716 3.3014 3.3014 4.2612 4.2612 11.5131 11.5131 11.8650 11.8650 14.0912 14.0912 15.0321 15.0321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1829 PWs) bands (ev): -13.8748 -13.8748 -13.6493 -13.6493 -2.1571 -2.1571 -2.0265 -2.0265 -1.3885 -1.3885 -1.1132 -1.1132 -0.6893 -0.6893 -0.1545 -0.1545 1.0623 1.0623 1.2464 1.2464 2.4637 2.4637 3.6124 3.6124 3.7437 3.7437 11.1661 11.1661 12.8800 12.8800 14.1830 14.1830 15.1600 15.1601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1485 ( 1827 PWs) bands (ev): -13.8572 -13.8572 -13.6638 -13.6638 -2.2285 -2.2285 -1.9880 -1.9880 -1.4156 -1.4156 -1.1201 -1.1201 -0.6703 -0.6703 -0.1914 -0.1914 0.9521 0.9521 1.3831 1.3831 2.5236 2.5236 3.6467 3.6467 3.7844 3.7844 11.2359 11.2359 12.9108 12.9108 14.0050 14.0050 14.4220 14.4220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2971 ( 1829 PWs) bands (ev): -13.8203 -13.8203 -13.6956 -13.6956 -2.3109 -2.3109 -1.9583 -1.9583 -1.4612 -1.4612 -1.1281 -1.1281 -0.6424 -0.6424 -0.2425 -0.2425 0.8024 0.8024 1.6939 1.6939 2.4473 2.4473 3.6158 3.6158 3.9847 3.9847 11.5012 11.5012 12.3179 12.3179 14.1720 14.1720 14.9658 14.9658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1841 PWs) bands (ev): -13.7851 -13.7851 -13.7111 -13.7111 -2.1750 -2.1750 -1.9722 -1.9722 -1.3503 -1.3503 -1.1252 -1.1252 -0.7167 -0.7167 0.1390 0.1390 0.8506 0.8506 1.0775 1.0775 2.8027 2.8027 3.0499 3.0499 3.7066 3.7066 11.8639 11.8639 12.7824 12.7824 13.7926 13.7926 15.0750 15.0750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1485 ( 1838 PWs) bands (ev): -13.7812 -13.7812 -13.7112 -13.7112 -2.2120 -2.2120 -1.9452 -1.9452 -1.3857 -1.3857 -1.1294 -1.1294 -0.6978 -0.6978 0.0717 0.0717 0.7544 0.7544 1.1693 1.1693 2.7431 2.7431 3.2479 3.2479 3.7595 3.7595 11.8967 11.8967 12.9212 12.9212 13.7937 13.7937 14.2822 14.2822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2971 ( 1833 PWs) bands (ev): -13.7746 -13.7746 -13.7117 -13.7117 -2.2671 -2.2671 -1.8971 -1.8971 -1.4552 -1.4552 -1.1361 -1.1361 -0.6677 -0.6677 -0.0254 -0.0254 0.5985 0.5985 1.4604 1.4604 2.4371 2.4371 3.5684 3.5684 3.9106 3.9106 11.9816 11.9816 12.8827 12.8827 13.7481 13.7481 14.5285 14.5285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1485 ( 1828 PWs) bands (ev): -14.1933 -14.1933 -13.5541 -13.5541 -2.8578 -2.8578 -1.8889 -1.8889 -1.5751 -1.5751 -0.9158 -0.9158 -0.7579 -0.7579 -0.1514 -0.1514 0.1663 0.1663 3.0867 3.0867 3.5613 3.5613 4.2841 4.2841 4.4362 4.4362 7.9243 7.9243 11.4293 11.4293 14.7297 14.7297 16.7851 16.7852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2971 ( 1832 PWs) bands (ev): -14.0250 -14.0250 -13.7392 -13.7392 -2.6302 -2.6302 -1.9652 -1.9652 -1.5956 -1.5956 -0.9283 -0.9283 -0.7680 -0.7680 -0.1716 -0.1716 -0.0989 -0.0989 3.1791 3.1791 3.4740 3.4740 4.2928 4.2928 4.5373 4.5373 8.9374 8.9374 10.2833 10.2833 15.6553 15.6553 16.9703 16.9703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1485 ( 1834 PWs) bands (ev): -14.0780 -14.0780 -13.5757 -13.5757 -2.6410 -2.6410 -1.9142 -1.9142 -1.5342 -1.5342 -1.0101 -1.0101 -0.7851 -0.7851 -0.2886 -0.2886 0.7113 0.7113 2.4109 2.4109 3.2689 3.2689 3.4801 3.4801 4.4340 4.4340 9.1697 9.1697 12.4198 12.4198 14.2536 14.2536 15.1888 15.1888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2971 ( 1827 PWs) bands (ev): -13.9607 -13.9607 -13.6989 -13.6989 -2.5322 -2.5322 -2.0483 -2.0483 -1.5357 -1.5357 -1.0222 -1.0222 -0.7773 -0.7773 -0.2942 -0.2942 0.5583 0.5583 2.6787 2.6787 3.3238 3.3238 3.4392 3.4392 4.3811 4.3811 9.8555 9.8555 11.1243 11.1243 15.1568 15.1568 15.8044 15.8045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1485 ( 1830 PWs) bands (ev): -13.9414 -13.9414 -13.6173 -13.6173 -2.5335 -2.5335 -1.7212 -1.7212 -1.4657 -1.4657 -1.1242 -1.1242 -0.6731 -0.6731 -0.4881 -0.4881 1.1509 1.1509 2.0259 2.0259 2.6104 2.6104 2.8526 2.8526 4.5413 4.5413 10.3713 10.3713 13.1422 13.1422 13.4722 13.4722 14.5311 14.5311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2971 ( 1824 PWs) bands (ev): -13.8890 -13.8890 -13.6664 -13.6664 -2.5918 -2.5918 -1.7596 -1.7596 -1.4805 -1.4805 -1.1124 -1.1124 -0.6685 -0.6685 -0.4789 -0.4789 0.9386 0.9386 2.3496 2.3496 2.6776 2.6776 3.0176 3.0176 4.3684 4.3684 10.6631 10.6631 11.9434 11.9434 14.2425 14.2425 14.9103 14.9103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1485 ( 1825 PWs) bands (ev): -13.9814 -13.9814 -13.6062 -13.6062 -2.4613 -2.4613 -1.9288 -1.9288 -1.4765 -1.4765 -1.0704 -1.0704 -0.7193 -0.7193 -0.3572 -0.3572 0.9734 0.9734 1.9490 1.9490 2.6678 2.6678 3.5614 3.5614 4.2577 4.2577 10.0591 10.0591 13.0063 13.0063 13.8477 13.8477 14.7180 14.7180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.2971 ( 1821 PWs) bands (ev): -13.9022 -13.9022 -13.6847 -13.6847 -2.4633 -2.4633 -2.0028 -2.0028 -1.4869 -1.4869 -1.0810 -1.0810 -0.7023 -0.7023 -0.3654 -0.3654 0.8330 0.8330 2.2891 2.2891 2.6931 2.6931 3.5304 3.5304 4.2300 4.2300 10.5364 10.5364 11.7062 11.7062 14.6643 14.6643 15.2283 15.2283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1485 ( 1829 PWs) bands (ev): -13.8613 -13.8613 -13.6589 -13.6589 -2.4153 -2.4153 -1.7530 -1.7530 -1.4204 -1.4204 -1.1086 -1.1086 -0.6698 -0.6698 -0.3869 -0.3869 1.0505 1.0505 1.6842 1.6842 2.4477 2.4477 2.9875 2.9875 4.3372 4.3372 11.1303 11.1303 12.7972 12.7972 13.6296 13.6296 14.6624 14.6624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.2971 ( 1824 PWs) bands (ev): -13.8392 -13.8392 -13.6750 -13.6750 -2.5054 -2.5054 -1.7201 -1.7201 -1.4536 -1.4536 -1.1333 -1.1333 -0.6502 -0.6502 -0.3991 -0.3991 0.8565 0.8565 2.0081 2.0081 2.3752 2.3752 3.2552 3.2552 4.2326 4.2326 11.2211 11.2211 12.3605 12.3605 13.8630 13.8630 14.8925 14.8925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7638 ev ! total energy = -167.56873988 Ry Harris-Foulkes estimate = -167.56873988 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.34325912 Ry hartree contribution = 50.66249062 Ry xc contribution = -39.55530703 Ry ewald contribution = -114.33266435 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CdxHOx2.save init_run : 0.88s CPU 1.25s WALL ( 1 calls) electrons : 24.32s CPU 26.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.64s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 20.23s CPU 22.17s WALL ( 13 calls) sum_band : 3.42s CPU 3.53s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.58s CPU 0.61s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1080 calls) cegterg : 19.79s CPU 20.24s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.60s WALL ( 520 calls) addusdens : 0.53s CPU 0.55s WALL ( 13 calls) Called by *egterg: h_psi : 11.60s CPU 12.11s WALL ( 2123 calls) s_psi : 0.39s CPU 0.33s WALL ( 2123 calls) g_psi : 0.01s CPU 0.02s WALL ( 1563 calls) cdiaghg : 6.80s CPU 6.79s WALL ( 2083 calls) cegterg:over : 0.50s CPU 0.49s WALL ( 1563 calls) cegterg:upda : 0.36s CPU 0.34s WALL ( 1563 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 544 calls) cdiaghg:chol : 0.32s CPU 0.35s WALL ( 2083 calls) cdiaghg:inve : 0.19s CPU 0.15s WALL ( 2083 calls) cdiaghg:para : 0.41s CPU 0.42s WALL ( 4166 calls) Called by h_psi: h_psi:vloc : 10.73s CPU 11.18s WALL ( 2123 calls) h_psi:vnl : 0.87s CPU 0.93s WALL ( 2123 calls) add_vuspsi : 0.41s CPU 0.44s WALL ( 2123 calls) General routines calbec : 0.59s CPU 0.63s WALL ( 2643 calls) fft : 0.13s CPU 0.13s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 11.66s CPU 12.09s WALL ( 238556 calls) interpolate : 0.04s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 4.79s CPU 5.10s WALL ( 239082 calls) PWSCF : 27.28s CPU 33.85s WALL This run was terminated on: 16:45:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=