Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:37 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 39 9 2 8151 931 132 Max 40 10 3 8170 972 171 Sum 2839 673 199 587609 68301 11009 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 2153.8364 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 38.0000 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)= 8.012438 celldm(2)= 1.000000 celldm(3)= 4.834906 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 4.834906 ) 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 0.206829 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0689431), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0689431), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0689431), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0689431), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0689431), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0689431), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0689431), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0689431), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0689431), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0689431), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 587609 G-vectors FFT dimensions: ( 72, 72, 320) Smooth grid: 68301 G-vectors FFT dimensions: ( 32, 32, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 298, 94) NL pseudopotentials 0.70 Mb ( 149, 306) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.06 Mb ( 8153) G-vector shells 0.03 Mb ( 4012) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 298, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 77.98793, renormalised to 78.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 48.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 6.2 total cpu time spent up to now is 22.8 secs total energy = -501.74458968 Ry Harris-Foulkes estimate = -501.79981122 Ry estimated scf accuracy < 0.10142392 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 30.9 secs total energy = -501.75905751 Ry Harris-Foulkes estimate = -501.79028184 Ry estimated scf accuracy < 0.05207250 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 2.8 total cpu time spent up to now is 38.3 secs total energy = -501.77338789 Ry Harris-Foulkes estimate = -501.77662053 Ry estimated scf accuracy < 0.00709435 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-06, avg # of iterations = 4.2 total cpu time spent up to now is 45.6 secs total energy = -501.77493613 Ry Harris-Foulkes estimate = -501.77527514 Ry estimated scf accuracy < 0.00075273 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 6.5 total cpu time spent up to now is 54.7 secs total energy = -501.77501037 Ry Harris-Foulkes estimate = -501.77525831 Ry estimated scf accuracy < 0.00068823 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-07, avg # of iterations = 6.7 total cpu time spent up to now is 63.0 secs total energy = -501.77514507 Ry Harris-Foulkes estimate = -501.77516152 Ry estimated scf accuracy < 0.00005658 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 2.4 total cpu time spent up to now is 69.0 secs total energy = -501.77515346 Ry Harris-Foulkes estimate = -501.77515365 Ry estimated scf accuracy < 0.00000066 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-10, avg # of iterations = 4.0 total cpu time spent up to now is 78.7 secs total energy = -501.77515423 Ry Harris-Foulkes estimate = -501.77515435 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 84.8 secs total energy = -501.77515424 Ry Harris-Foulkes estimate = -501.77515426 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 3.2 total cpu time spent up to now is 92.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8531 PWs) bands (ev): -7.9892 -7.9892 -7.8740 -7.8740 -7.8663 -7.8663 -7.4222 -7.4222 -7.4159 -7.4159 -7.2602 -7.2602 -3.7756 -3.7756 -3.7624 -3.7624 -3.7622 -3.7622 -3.7353 -3.7353 -3.7227 -3.7227 -3.7209 -3.7209 -3.1586 -3.1586 -3.1461 -3.1461 -3.1431 -3.1431 -3.0436 -3.0436 -3.0303 -3.0303 -3.0301 -3.0301 -3.0043 -3.0043 -2.9921 -2.9921 -2.9896 -2.9896 0.3344 0.3344 0.8229 0.8229 0.8243 0.8243 2.5998 2.5998 2.6035 2.6035 3.0939 3.0939 3.5871 3.5871 3.5928 3.5928 3.6028 3.6028 3.7469 3.7469 3.7573 3.7573 4.0681 4.0681 4.0757 4.0757 4.1994 4.1994 4.3148 4.3148 4.3256 4.3256 4.4401 4.4401 4.4505 4.4505 6.6413 6.6413 7.5523 7.5523 7.5554 7.5554 8.5528 8.5528 8.6380 8.6380 8.6594 8.6594 10.1973 10.1973 10.2788 10.2789 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 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 0.0689 ( 8488 PWs) bands (ev): -7.9745 -7.9745 -7.9307 -7.9307 -7.8159 -7.8159 -7.4847 -7.4847 -7.3406 -7.3406 -7.2813 -7.2813 -3.7756 -3.7756 -3.7624 -3.7624 -3.7622 -3.7622 -3.7353 -3.7353 -3.7228 -3.7228 -3.7209 -3.7209 -3.1585 -3.1585 -3.1463 -3.1463 -3.1429 -3.1429 -3.0436 -3.0436 -3.0303 -3.0303 -3.0301 -3.0301 -3.0043 -3.0043 -2.9923 -2.9923 -2.9894 -2.9894 0.3959 0.3959 0.5713 0.5713 1.0534 1.0534 2.3319 2.3319 2.8801 2.8801 3.0431 3.0431 3.5167 3.5167 3.6141 3.6141 3.6363 3.6363 3.7447 3.7447 3.9003 3.9003 4.0490 4.0490 4.1136 4.1136 4.1672 4.1672 4.1800 4.1800 4.3477 4.3477 4.4018 4.4018 4.4694 4.4694 6.8095 6.8095 7.1807 7.1807 7.7855 7.7855 8.5670 8.5670 8.6042 8.6042 8.6778 8.6778 10.2105 10.2105 10.2475 10.2475 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 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 0.1925-0.0000 ( 8497 PWs) bands (ev): -7.8541 -7.8541 -7.7489 -7.7489 -7.7414 -7.7414 -7.3817 -7.3817 -7.3752 -7.3752 -7.2427 -7.2427 -3.7568 -3.7568 -3.7439 -3.7439 -3.7432 -3.7432 -3.7054 -3.7054 -3.6933 -3.6933 -3.6906 -3.6906 -3.1268 -3.1268 -3.1141 -3.1141 -3.1126 -3.1126 -3.0329 -3.0329 -3.0210 -3.0210 -3.0174 -3.0174 -2.9934 -2.9934 -2.9811 -2.9811 -2.9791 -2.9791 0.4562 0.4562 0.7730 0.7730 0.7903 0.7903 2.3246 2.3246 2.3809 2.3809 2.5687 2.5687 2.8666 2.8666 2.9884 2.9884 3.0088 3.0088 3.3931 3.3931 3.4190 3.4190 3.6603 3.6603 3.7597 3.7597 3.8046 3.8046 3.9315 3.9315 4.1061 4.1061 4.1913 4.1913 4.3881 4.3881 7.4201 7.4201 7.6022 7.6022 7.6795 7.6795 9.1913 9.1913 9.3439 9.3439 9.4624 9.4624 10.0586 10.0586 10.2843 10.2843 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 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 0.1925 0.0689 ( 8494 PWs) bands (ev): -7.8412 -7.8412 -7.8001 -7.8001 -7.6943 -7.6943 -7.4370 -7.4370 -7.3118 -7.3118 -7.2597 -7.2597 -3.7568 -3.7568 -3.7439 -3.7439 -3.7432 -3.7432 -3.7054 -3.7054 -3.6930 -3.6930 -3.6908 -3.6908 -3.1268 -3.1268 -3.1141 -3.1141 -3.1126 -3.1126 -3.0329 -3.0329 -3.0207 -3.0207 -3.0177 -3.0177 -2.9933 -2.9933 -2.9812 -2.9812 -2.9790 -2.9790 0.4975 0.4975 0.6307 0.6307 0.8965 0.8965 2.2906 2.2906 2.4322 2.4322 2.5527 2.5527 2.8559 2.8559 2.9532 2.9532 3.0475 3.0475 3.2943 3.2943 3.5347 3.5347 3.6497 3.6497 3.7394 3.7394 3.8366 3.8366 3.9493 3.9493 4.0551 4.0551 4.2708 4.2708 4.3221 4.3221 7.4357 7.4357 7.5955 7.5955 7.6744 7.6744 9.2271 9.2271 9.2963 9.2963 9.4672 9.4672 10.0745 10.0745 10.1750 10.1750 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 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 0.3849-0.0000 ( 8518 PWs) bands (ev): -7.5439 -7.5439 -7.4789 -7.4789 -7.4622 -7.4622 -7.3058 -7.3058 -7.2869 -7.2869 -7.2184 -7.2184 -3.7456 -3.7456 -3.7327 -3.7327 -3.7319 -3.7319 -3.6194 -3.6194 -3.6085 -3.6085 -3.6008 -3.6008 -3.1079 -3.1079 -3.0956 -3.0956 -3.0930 -3.0930 -2.9708 -2.9708 -2.9585 -2.9585 -2.9573 -2.9573 -2.9413 -2.9413 -2.9311 -2.9311 -2.9176 -2.9176 0.3870 0.3870 0.4600 0.4600 0.5344 0.5344 1.3175 1.3175 1.4678 1.4678 1.5741 1.5741 2.1384 2.1384 2.4554 2.4554 2.5398 2.5398 2.9605 2.9605 3.0100 3.0100 3.0844 3.0844 3.3753 3.3753 3.4571 3.4571 3.6595 3.6595 4.0010 4.0010 4.0607 4.0607 4.3432 4.3432 6.8148 6.8148 7.0110 7.0110 7.1876 7.1876 9.0651 9.0651 9.3961 9.3961 9.5586 9.5586 10.4404 10.4404 10.4680 10.4680 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 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 0.3849 0.0689 ( 8523 PWs) bands (ev): -7.5385 -7.5385 -7.5023 -7.5023 -7.4369 -7.4369 -7.3309 -7.3309 -7.2637 -7.2637 -7.2237 -7.2237 -3.7456 -3.7456 -3.7327 -3.7327 -3.7319 -3.7319 -3.6199 -3.6199 -3.6070 -3.6070 -3.6017 -3.6017 -3.1080 -3.1080 -3.0954 -3.0954 -3.0932 -3.0932 -2.9708 -2.9708 -2.9584 -2.9584 -2.9573 -2.9573 -2.9430 -2.9430 -2.9273 -2.9273 -2.9198 -2.9198 0.3852 0.3852 0.4796 0.4796 0.5141 0.5141 1.3548 1.3548 1.3969 1.3969 1.6199 1.6199 2.1854 2.1854 2.3089 2.3089 2.6437 2.6437 2.8949 2.8949 3.0237 3.0237 3.1637 3.1637 3.2901 3.2901 3.5467 3.5467 3.6212 3.6212 3.9298 3.9298 4.1943 4.1943 4.2706 4.2706 6.7924 6.7924 7.0629 7.0629 7.1636 7.1636 9.1654 9.1654 9.2696 9.2696 9.5666 9.5666 10.3290 10.3290 10.5220 10.5220 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 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 0.0000 ( 8562 PWs) bands (ev): -7.3428 -7.3428 -7.3333 -7.3333 -7.2968 -7.2968 -7.2779 -7.2779 -7.2398 -7.2398 -7.2299 -7.2299 -3.7446 -3.7446 -3.7316 -3.7316 -3.7310 -3.7310 -3.5743 -3.5743 -3.5636 -3.5636 -3.5586 -3.5586 -3.1092 -3.1092 -3.0968 -3.0968 -3.0947 -3.0947 -2.9598 -2.9598 -2.9474 -2.9474 -2.9461 -2.9461 -2.8594 -2.8594 -2.8499 -2.8499 -2.8402 -2.8402 0.1123 0.1123 0.1823 0.1823 0.2442 0.2442 0.8888 0.8888 1.0261 1.0261 1.0899 1.0899 2.2578 2.2578 2.2649 2.2649 2.4394 2.4394 2.8165 2.8165 2.8870 2.8870 3.0082 3.0082 3.2136 3.2136 3.3040 3.3040 3.5647 3.5647 3.9357 3.9357 3.9973 3.9973 4.2848 4.2848 6.3831 6.3831 6.6715 6.6715 6.7893 6.7893 8.9238 8.9238 9.2029 9.2029 9.3372 9.3372 10.0699 10.0699 10.1769 10.1769 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 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 0.0689 ( 8524 PWs) bands (ev): -7.3459 -7.3459 -7.3246 -7.3246 -7.3090 -7.3090 -7.2654 -7.2654 -7.2490 -7.2490 -7.2265 -7.2265 -3.7446 -3.7446 -3.7316 -3.7316 -3.7310 -3.7310 -3.5744 -3.5744 -3.5633 -3.5633 -3.5588 -3.5588 -3.1092 -3.1092 -3.0967 -3.0967 -3.0947 -3.0947 -2.9598 -2.9598 -2.9474 -2.9474 -2.9461 -2.9461 -2.8599 -2.8599 -2.8485 -2.8485 -2.8411 -2.8411 0.1195 0.1195 0.1607 0.1607 0.2599 0.2599 0.9224 0.9224 0.9913 0.9913 1.0804 1.0804 2.2661 2.2661 2.3112 2.3112 2.4140 2.4140 2.8302 2.8302 2.8740 2.8740 2.9920 2.9920 3.1219 3.1219 3.4126 3.4126 3.5415 3.5415 3.8636 3.8636 4.1121 4.1121 4.2484 4.2484 6.4108 6.4108 6.5603 6.5603 6.8683 6.8683 8.9946 8.9946 9.1409 9.1409 9.3031 9.3031 10.1216 10.1216 10.2264 10.2264 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 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 = 0.1667 0.2887-0.0000 ( 8492 PWs) bands (ev): -7.6296 -7.6296 -7.5467 -7.5467 -7.5407 -7.5407 -7.3194 -7.3194 -7.3138 -7.3138 -7.2215 -7.2215 -3.7384 -3.7384 -3.7255 -3.7255 -3.7244 -3.7244 -3.6500 -3.6500 -3.6391 -3.6391 -3.6317 -3.6317 -3.0935 -3.0935 -3.0807 -3.0807 -3.0797 -3.0797 -3.0054 -3.0054 -2.9936 -2.9936 -2.9882 -2.9882 -2.9599 -2.9599 -2.9482 -2.9482 -2.9434 -2.9434 0.5695 0.5695 0.5816 0.5816 0.5965 0.5965 1.7807 1.7807 1.8172 1.8172 1.8421 1.8421 2.1713 2.1713 2.4114 2.4114 2.5320 2.5320 2.9238 2.9238 3.0594 3.0594 3.1302 3.1302 3.4033 3.4033 3.4843 3.4843 3.6164 3.6164 3.8814 3.8814 4.0240 4.0240 4.2223 4.2223 7.4097 7.4097 7.4251 7.4251 7.6374 7.6374 9.7919 9.7919 9.8932 9.8932 9.9253 9.9253 10.2712 10.2712 10.4970 10.4970 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 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 = 0.1667 0.2887 0.0689 ( 8508 PWs) bands (ev): -7.6195 -7.6195 -7.5878 -7.5878 -7.4992 -7.4992 -7.3639 -7.3639 -7.2683 -7.2683 -7.2331 -7.2331 -3.7384 -3.7384 -3.7255 -3.7255 -3.7244 -3.7244 -3.6504 -3.6504 -3.6380 -3.6380 -3.6324 -3.6324 -3.0934 -3.0934 -3.0807 -3.0807 -3.0797 -3.0797 -3.0057 -3.0057 -2.9930 -2.9930 -2.9885 -2.9885 -2.9599 -2.9599 -2.9478 -2.9478 -2.9438 -2.9438 0.5671 0.5671 0.5852 0.5852 0.5953 0.5953 1.7790 1.7790 1.8181 1.8181 1.8431 1.8431 2.1960 2.1960 2.3281 2.3281 2.6193 2.6193 2.8827 2.8827 3.0685 3.0685 3.1323 3.1323 3.3963 3.3963 3.5012 3.5012 3.6250 3.6250 3.8280 3.8280 4.0765 4.0765 4.2055 4.2055 7.3538 7.3538 7.5145 7.5145 7.6048 7.6048 9.8040 9.8040 9.8674 9.8674 9.9314 9.9314 10.3162 10.3162 10.4453 10.4453 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 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 = 0.1667 0.4811-0.0000 ( 8531 PWs) bands (ev): -7.3601 -7.3601 -7.3311 -7.3311 -7.3146 -7.3146 -7.2623 -7.2623 -7.2448 -7.2448 -7.2175 -7.2175 -3.7148 -3.7148 -3.7021 -3.7021 -3.7009 -3.7009 -3.5974 -3.5974 -3.5863 -3.5863 -3.5818 -3.5818 -3.0722 -3.0722 -3.0596 -3.0596 -3.0581 -3.0581 -2.9684 -2.9684 -2.9558 -2.9558 -2.9549 -2.9549 -2.9001 -2.9001 -2.8899 -2.8899 -2.8813 -2.8813 0.2427 0.2427 0.2840 0.2840 0.3805 0.3805 1.1459 1.1459 1.2292 1.2292 1.3245 1.3245 2.0099 2.0099 2.1381 2.1381 2.2369 2.2369 2.4310 2.4310 2.5162 2.5162 2.6555 2.6555 3.1169 3.1169 3.3346 3.3346 3.4497 3.4497 3.7269 3.7269 3.9604 3.9604 3.9871 3.9871 6.9413 6.9413 7.1196 7.1196 7.2958 7.2958 9.6524 9.6524 9.7056 9.7056 10.0889 10.0889 10.2396 10.2396 10.3566 10.3566 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 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 = 0.1667 0.4811 0.0689 ( 8528 PWs) bands (ev): -7.3592 -7.3592 -7.3352 -7.3352 -7.3098 -7.3098 -7.2661 -7.2661 -7.2422 -7.2422 -7.2180 -7.2180 -3.7148 -3.7148 -3.7021 -3.7021 -3.7008 -3.7008 -3.5975 -3.5975 -3.5860 -3.5860 -3.5820 -3.5820 -3.0722 -3.0722 -3.0597 -3.0597 -3.0580 -3.0580 -2.9684 -2.9684 -2.9558 -2.9558 -2.9549 -2.9549 -2.9006 -2.9006 -2.8886 -2.8886 -2.8820 -2.8820 0.2278 0.2278 0.3157 0.3157 0.3637 0.3637 1.1596 1.1596 1.1993 1.1993 1.3387 1.3387 2.0374 2.0374 2.1413 2.1413 2.2218 2.2218 2.4040 2.4040 2.4893 2.4893 2.6945 2.6945 3.1483 3.1483 3.2765 3.2765 3.4883 3.4883 3.7212 3.7212 3.9202 3.9202 4.0224 4.0224 6.9319 6.9319 7.1589 7.1589 7.2642 7.2642 9.5633 9.5633 9.7573 9.7573 10.1116 10.1116 10.2757 10.2757 10.4772 10.4772 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 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 = 0.3333 0.5774-0.0000 ( 8532 PWs) bands (ev): -7.2506 -7.2506 -7.2480 -7.2480 -7.2399 -7.2399 -7.2374 -7.2374 -7.2337 -7.2337 -7.2311 -7.2311 -3.6503 -3.6503 -3.6378 -3.6378 -3.6368 -3.6368 -3.6288 -3.6288 -3.6166 -3.6166 -3.6164 -3.6164 -3.0032 -3.0032 -2.9907 -2.9907 -2.9898 -2.9898 -2.9703 -2.9703 -2.9574 -2.9574 -2.9570 -2.9570 -2.9337 -2.9337 -2.9211 -2.9211 -2.9207 -2.9207 0.2725 0.2725 0.2958 0.2958 0.3010 0.3010 1.3788 1.3788 1.3926 1.3926 1.4229 1.4229 1.6265 1.6265 1.7204 1.7204 1.8451 1.8451 1.9838 1.9838 2.0915 2.0915 2.1475 2.1475 3.2476 3.2476 3.2981 3.2981 3.3558 3.3558 3.6489 3.6489 3.7062 3.7062 3.7577 3.7577 7.2307 7.2307 7.2390 7.2390 7.2932 7.2932 9.8034 9.8034 9.9455 9.9455 9.9496 9.9496 10.4883 10.4883 10.5292 10.5292 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 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 = 0.3333 0.5774 0.0689 ( 8541 PWs) bands (ev): -7.2506 -7.2506 -7.2480 -7.2480 -7.2399 -7.2399 -7.2374 -7.2374 -7.2337 -7.2337 -7.2311 -7.2311 -3.6503 -3.6503 -3.6378 -3.6378 -3.6368 -3.6368 -3.6288 -3.6288 -3.6166 -3.6166 -3.6164 -3.6164 -3.0032 -3.0032 -2.9907 -2.9907 -2.9898 -2.9898 -2.9704 -2.9704 -2.9574 -2.9574 -2.9570 -2.9570 -2.9337 -2.9337 -2.9211 -2.9211 -2.9207 -2.9207 0.2723 0.2723 0.2959 0.2959 0.3016 0.3016 1.3633 1.3633 1.3814 1.3814 1.4088 1.4088 1.6916 1.6916 1.7566 1.7566 1.8509 1.8509 1.9674 1.9674 2.0580 2.0580 2.1061 2.1061 3.2712 3.2712 3.3290 3.3290 3.3936 3.3936 3.6129 3.6129 3.6869 3.6869 3.7410 3.7410 7.2328 7.2328 7.2452 7.2452 7.3037 7.3037 9.7579 9.7579 9.8841 9.8841 9.8902 9.8902 10.5765 10.5765 10.6049 10.6049 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 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 0.1925-0.0689 ( 8494 PWs) bands (ev): -7.8405 -7.8405 -7.8016 -7.8016 -7.6932 -7.6932 -7.4383 -7.4383 -7.3096 -7.3096 -7.2609 -7.2609 -3.7568 -3.7568 -3.7439 -3.7439 -3.7432 -3.7432 -3.7054 -3.7054 -3.6931 -3.6931 -3.6908 -3.6908 -3.1268 -3.1268 -3.1142 -3.1142 -3.1125 -3.1125 -3.0330 -3.0330 -3.0206 -3.0206 -3.0178 -3.0178 -2.9933 -2.9933 -2.9812 -2.9812 -2.9790 -2.9790 0.5044 0.5044 0.6169 0.6169 0.9054 0.9054 2.2626 2.2626 2.4768 2.4768 2.5295 2.5295 2.8789 2.8789 2.9324 2.9324 3.0557 3.0557 3.2899 3.2899 3.5552 3.5552 3.6238 3.6238 3.7389 3.7389 3.8711 3.8711 3.8939 3.8939 4.0993 4.0993 4.2163 4.2163 4.3582 4.3582 7.4890 7.4890 7.5145 7.5145 7.6999 7.6999 9.1773 9.1773 9.3527 9.3527 9.4722 9.4722 10.0811 10.0811 10.2005 10.2005 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 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 0.3849-0.0689 ( 8523 PWs) bands (ev): -7.5328 -7.5328 -7.5138 -7.5138 -7.4248 -7.4248 -7.3439 -7.3439 -7.2497 -7.2497 -7.2311 -7.2311 -3.7456 -3.7456 -3.7327 -3.7327 -3.7319 -3.7319 -3.6196 -3.6196 -3.6080 -3.6080 -3.6011 -3.6011 -3.1079 -3.1079 -3.0956 -3.0956 -3.0930 -3.0930 -2.9708 -2.9708 -2.9585 -2.9585 -2.9572 -2.9572 -2.9424 -2.9424 -2.9292 -2.9292 -2.9185 -2.9185 0.4117 0.4117 0.4241 0.4241 0.5457 0.5457 1.3043 1.3043 1.4738 1.4738 1.5892 1.5892 2.1693 2.1693 2.3476 2.3476 2.5964 2.5964 2.9410 2.9410 3.0276 3.0276 3.1300 3.1300 3.3111 3.3111 3.5258 3.5258 3.6326 3.6326 3.9445 3.9445 4.1340 4.1340 4.3142 4.3142 6.8735 6.8735 6.9364 6.9364 7.2062 7.2062 9.1062 9.1062 9.3715 9.3715 9.5363 9.5363 10.3928 10.3928 10.4896 10.4896 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 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 =-0.1667 0.4811-0.0689 ( 8528 PWs) bands (ev): -7.3552 -7.3552 -7.3450 -7.3450 -7.2912 -7.2912 -7.2850 -7.2850 -7.2320 -7.2320 -7.2221 -7.2221 -3.7148 -3.7148 -3.7021 -3.7021 -3.7008 -3.7008 -3.5975 -3.5975 -3.5862 -3.5862 -3.5819 -3.5819 -3.0722 -3.0722 -3.0597 -3.0597 -3.0580 -3.0580 -2.9684 -2.9684 -2.9558 -2.9558 -2.9549 -2.9549 -2.9003 -2.9003 -2.8893 -2.8893 -2.8817 -2.8817 0.2416 0.2416 0.2860 0.2860 0.3793 0.3793 1.1541 1.1541 1.2361 1.2361 1.3044 1.3044 2.0214 2.0214 2.1609 2.1609 2.2030 2.2030 2.4154 2.4154 2.5503 2.5503 2.6543 2.6543 3.0925 3.0925 3.3113 3.3113 3.4881 3.4881 3.7413 3.7413 3.9153 3.9153 4.0149 4.0149 6.9754 6.9754 7.0795 7.0795 7.2973 7.2973 9.5838 9.5838 9.8395 9.8395 10.0320 10.0320 10.2750 10.2750 10.3383 10.3383 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 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 5.9700 ev ! total energy = -501.77515426 Ry Harris-Foulkes estimate = -501.77515426 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.24011045 Ry hartree contribution = 140.28489153 Ry xc contribution = -163.49059109 Ry ewald contribution = -290.32934426 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdI2.save init_run : 2.64s CPU 2.93s WALL ( 1 calls) electrons : 82.54s CPU 86.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.81s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 67.25s CPU 68.13s WALL ( 11 calls) sum_band : 12.28s CPU 13.96s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.26s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.22s CPU 0.23s WALL ( 11 calls) newd : 2.65s CPU 4.31s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 391 calls) cegterg : 65.27s CPU 66.03s WALL ( 187 calls) Called by sum_band: sum_band:bec : 1.95s CPU 1.93s WALL ( 187 calls) addusdens : 2.06s CPU 3.59s WALL ( 11 calls) Called by *egterg: h_psi : 39.04s CPU 39.64s WALL ( 962 calls) s_psi : 3.14s CPU 3.17s WALL ( 962 calls) g_psi : 0.06s CPU 0.05s WALL ( 758 calls) cdiaghg : 18.46s CPU 18.56s WALL ( 928 calls) cegterg:over : 2.57s CPU 2.62s WALL ( 758 calls) cegterg:upda : 1.64s CPU 1.67s WALL ( 758 calls) cegterg:last : 0.55s CPU 0.57s WALL ( 187 calls) cdiaghg:chol : 0.83s CPU 0.84s WALL ( 928 calls) cdiaghg:inve : 0.65s CPU 0.59s WALL ( 928 calls) cdiaghg:para : 1.11s CPU 1.19s WALL ( 1856 calls) Called by h_psi: h_psi:vloc : 32.02s CPU 32.55s WALL ( 962 calls) h_psi:vnl : 6.94s CPU 7.01s WALL ( 962 calls) add_vuspsi : 3.71s CPU 3.71s WALL ( 962 calls) General routines calbec : 4.32s CPU 4.44s WALL ( 1149 calls) fft : 0.62s CPU 0.66s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 34.00s CPU 34.63s WALL ( 238552 calls) interpolate : 0.18s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 25.96s CPU 26.38s WALL ( 238975 calls) PWSCF : 1m30.26s CPU 1m36.78s WALL This run was terminated on: 5:59:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=