Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:33 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 file Sb.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 119 35 10 5837 923 142 Max 120 36 11 5842 943 145 Sum 4303 1273 367 210199 33663 5151 bravais-lattice index = 14 lattice parameter (alat) = 9.9020 a.u. unit-cell volume = 770.9413 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 9.901975 celldm(2)= 1.000000 celldm(3)= 0.916907 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 0.916907 ) 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 1.090623 ) 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 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 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 [0,1,0] 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,1,0] 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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2181247), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4362493), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2181247), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4362493), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2181247), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4362493), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2181247), wk = 0.0480000 k( 12) = ( 0.2000000 0.3464102 0.4362493), wk = 0.0480000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2181247), wk = 0.0480000 k( 15) = ( 0.2000000 0.5773503 0.4362493), wk = 0.0480000 k( 16) = ( -0.2000000 -0.3464102 0.2181247), wk = 0.0480000 k( 17) = ( -0.2000000 -0.3464102 0.4362493), wk = 0.0480000 k( 18) = ( -0.2000000 -0.5773503 0.2181247), wk = 0.0480000 k( 19) = ( -0.2000000 -0.5773503 0.4362493), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 16) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0480000 k( 17) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 18) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0480000 k( 19) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0480000 Dense grid: 210199 G-vectors FFT dimensions: ( 80, 80, 75) Smooth grid: 33663 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 256, 70) NL pseudopotentials 0.36 Mb ( 128, 186) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5839) G-vector shells 0.02 Mb ( 2521) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 256, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.40 Mb ( 186, 2, 70) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 57.99496, renormalised to 58.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 50.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 8.2 secs total energy = -332.92740893 Ry Harris-Foulkes estimate = -335.04559182 Ry estimated scf accuracy < 2.79750736 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 4.4 total cpu time spent up to now is 13.5 secs total energy = -333.74392865 Ry Harris-Foulkes estimate = -335.72475336 Ry estimated scf accuracy < 4.38892956 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 2.1 negative rho (up, down): 1.924E-04 0.000E+00 total cpu time spent up to now is 16.7 secs total energy = -334.04238926 Ry Harris-Foulkes estimate = -334.21500700 Ry estimated scf accuracy < 0.40663141 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-04, avg # of iterations = 4.2 negative rho (up, down): 9.451E-04 0.000E+00 total cpu time spent up to now is 22.3 secs total energy = -334.59011010 Ry Harris-Foulkes estimate = -334.66601403 Ry estimated scf accuracy < 0.36765268 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 1.0 negative rho (up, down): 2.495E-03 0.000E+00 total cpu time spent up to now is 25.3 secs total energy = -334.54837600 Ry Harris-Foulkes estimate = -334.59666901 Ry estimated scf accuracy < 0.19584434 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 2.0 negative rho (up, down): 4.258E-03 0.000E+00 total cpu time spent up to now is 28.8 secs total energy = -334.56697680 Ry Harris-Foulkes estimate = -334.57104436 Ry estimated scf accuracy < 0.02749889 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 2.2 negative rho (up, down): 8.381E-03 0.000E+00 total cpu time spent up to now is 32.0 secs total energy = -334.56822680 Ry Harris-Foulkes estimate = -334.56868123 Ry estimated scf accuracy < 0.01465266 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 4.2 negative rho (up, down): 2.757E-03 0.000E+00 total cpu time spent up to now is 35.8 secs total energy = -334.56399617 Ry Harris-Foulkes estimate = -334.56984219 Ry estimated scf accuracy < 0.00855985 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 5.3 total cpu time spent up to now is 41.4 secs total energy = -334.56326455 Ry Harris-Foulkes estimate = -334.56813281 Ry estimated scf accuracy < 0.00284668 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 3.9 total cpu time spent up to now is 46.2 secs total energy = -334.56578427 Ry Harris-Foulkes estimate = -334.56580772 Ry estimated scf accuracy < 0.00036166 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 2.2 total cpu time spent up to now is 49.5 secs total energy = -334.56550180 Ry Harris-Foulkes estimate = -334.56582554 Ry estimated scf accuracy < 0.00014736 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 4.3 total cpu time spent up to now is 55.0 secs total energy = -334.56577015 Ry Harris-Foulkes estimate = -334.56582485 Ry estimated scf accuracy < 0.00048124 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.2 total cpu time spent up to now is 58.1 secs total energy = -334.56559156 Ry Harris-Foulkes estimate = -334.56577590 Ry estimated scf accuracy < 0.00032757 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 3.7 total cpu time spent up to now is 63.0 secs total energy = -334.56569936 Ry Harris-Foulkes estimate = -334.56571454 Ry estimated scf accuracy < 0.00003650 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-08, avg # of iterations = 2.6 total cpu time spent up to now is 66.3 secs total energy = -334.56570034 Ry Harris-Foulkes estimate = -334.56570394 Ry estimated scf accuracy < 0.00000396 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-09, avg # of iterations = 4.0 total cpu time spent up to now is 71.7 secs total energy = -334.56570611 Ry Harris-Foulkes estimate = -334.56570768 Ry estimated scf accuracy < 0.00000725 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-09, avg # of iterations = 1.0 total cpu time spent up to now is 74.6 secs total energy = -334.56570459 Ry Harris-Foulkes estimate = -334.56570625 Ry estimated scf accuracy < 0.00000349 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-09, avg # of iterations = 3.3 total cpu time spent up to now is 78.9 secs total energy = -334.56570572 Ry Harris-Foulkes estimate = -334.56570575 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 82.3 secs total energy = -334.56570571 Ry Harris-Foulkes estimate = -334.56570574 Ry estimated scf accuracy < 0.00000009 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.2 total cpu time spent up to now is 85.6 secs total energy = -334.56570571 Ry Harris-Foulkes estimate = -334.56570572 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 4.0 total cpu time spent up to now is 89.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4195 PWs) bands (ev): -12.7090 -12.7090 -10.6384 -10.6384 -10.6022 -10.6022 -10.5782 -10.5782 -10.1011 -10.1011 -10.0873 -10.0873 -2.3713 -2.3713 -1.3436 -1.3436 -0.4805 -0.4805 -0.3517 -0.3517 0.7424 0.7424 0.8369 0.8369 1.1471 1.1471 2.1227 2.1227 2.7412 2.7412 2.8496 2.8496 3.0854 3.0854 3.2907 3.2907 3.5860 3.5860 4.0494 4.0494 4.1121 4.1121 4.1967 4.1967 5.2013 5.2013 5.2812 5.2812 5.6787 5.6787 5.6954 5.6954 5.9362 5.9362 5.9553 5.9553 6.0637 6.0637 7.3391 7.3391 10.6916 10.6916 11.9864 11.9864 14.7407 14.7407 15.1295 15.1295 15.1635 15.1635 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 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 0.2181 ( 4178 PWs) bands (ev): -12.6479 -12.6479 -10.6857 -10.6857 -10.6131 -10.6131 -10.5759 -10.5759 -10.1254 -10.1254 -10.1127 -10.1127 -2.3278 -2.3278 -1.1006 -1.1006 -0.3172 -0.3172 -0.1961 -0.1961 0.6859 0.6859 0.8528 0.8528 1.0736 1.0736 1.9613 1.9613 2.1898 2.1898 2.2822 2.2822 2.9003 2.9003 3.0190 3.0190 3.1877 3.1877 4.2255 4.2255 4.7185 4.7185 4.7619 4.7619 5.3434 5.3434 5.3710 5.3710 5.5859 5.5859 5.7623 5.7623 5.7714 5.7714 6.0380 6.0380 6.0577 6.0577 8.0936 8.0936 10.8177 10.8177 11.8659 11.8659 14.4090 14.4090 14.8346 14.8346 15.2468 15.2468 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 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 0.4362 ( 4190 PWs) bands (ev): -12.5346 -12.5346 -10.8720 -10.8720 -10.5657 -10.5657 -10.5257 -10.5257 -10.1713 -10.1713 -10.1614 -10.1614 -2.2535 -2.2535 -0.6205 -0.6205 0.1364 0.1364 0.1816 0.1816 0.6759 0.6759 0.8040 0.8040 0.9837 0.9837 1.2091 1.2091 1.2842 1.2842 1.8118 1.8118 2.4467 2.4467 3.0305 3.0305 3.0416 3.0416 4.3210 4.3210 4.9371 4.9371 4.9428 4.9428 5.1046 5.1046 5.5848 5.5848 5.5976 5.5976 6.1180 6.1180 6.1201 6.1201 6.2619 6.2619 6.2850 6.2850 9.0370 9.0370 11.0123 11.0123 11.5608 11.5608 13.8543 13.8543 14.3362 14.3362 15.2197 15.2197 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 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 0.2309-0.0000 ( 4203 PWs) bands (ev): -12.5580 -12.5580 -10.8819 -10.8819 -10.7344 -10.7344 -10.4905 -10.4905 -10.0875 -10.0875 -10.0629 -10.0629 -2.2937 -2.2937 -1.2648 -1.2648 -0.2321 -0.2321 -0.0836 -0.0836 0.7492 0.7492 0.8411 0.8411 1.1229 1.1229 1.8036 1.8036 2.2581 2.2581 2.7326 2.7326 2.8264 2.8264 3.3475 3.3475 3.8058 3.8058 3.8547 3.8547 4.4236 4.4236 4.5540 4.5540 4.9841 4.9841 5.2682 5.2682 5.4524 5.4524 5.4872 5.4872 5.8960 5.8960 5.9167 5.9167 6.1866 6.1866 8.3163 8.3163 10.6658 10.6658 12.5521 12.5521 14.1348 14.1348 14.2609 14.2609 14.9289 14.9289 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 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 0.2309 0.2181 ( 4182 PWs) bands (ev): -12.5015 -12.5015 -10.8588 -10.8588 -10.7237 -10.7237 -10.5795 -10.5795 -10.1081 -10.1081 -10.0788 -10.0788 -2.2506 -2.2506 -1.1902 -1.1902 -0.1848 -0.1848 0.1917 0.1917 0.6866 0.6866 0.8883 0.8883 1.0374 1.0374 1.5410 1.5410 1.8304 1.8304 2.5684 2.5684 2.8045 2.8045 3.3277 3.3277 3.8354 3.8354 4.1012 4.1012 4.3688 4.3688 4.4822 4.4822 5.0066 5.0066 5.2401 5.2401 5.5624 5.5624 5.7120 5.7120 5.9007 5.9007 5.9879 5.9879 6.1796 6.1796 8.8112 8.8112 10.6884 10.6884 12.3949 12.3949 13.7495 13.7495 14.4225 14.4225 14.9330 14.9330 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 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 0.2309 0.4362 ( 4186 PWs) bands (ev): -12.3977 -12.3977 -10.8171 -10.8171 -10.7799 -10.7799 -10.6597 -10.6597 -10.1421 -10.1421 -10.1093 -10.1093 -2.1772 -2.1772 -1.0482 -1.0482 0.0227 0.0227 0.4194 0.4194 0.6525 0.6525 0.8484 0.8484 1.0714 1.0714 1.1573 1.1573 1.7028 1.7028 2.0547 2.0547 2.7953 2.7953 3.0928 3.0928 3.3274 3.3274 4.1685 4.1685 4.2880 4.2880 4.8778 4.8778 5.2504 5.2504 5.4640 5.4640 5.5604 5.5604 5.7226 5.7226 6.0531 6.0531 6.2079 6.2079 6.2877 6.2877 9.5120 9.5120 10.6989 10.6989 12.0816 12.0816 13.4029 13.4029 14.3135 14.3135 14.9389 14.9389 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 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 0.4619-0.0000 ( 4182 PWs) bands (ev): -12.1579 -12.1579 -11.4285 -11.4285 -10.8424 -10.8424 -10.4041 -10.4041 -10.0999 -10.0999 -10.0388 -10.0388 -2.1273 -2.1273 -1.0840 -1.0840 0.1464 0.1464 0.3028 0.3028 0.8029 0.8029 0.9370 0.9370 1.2184 1.2184 1.3812 1.3812 1.9784 1.9784 2.1081 2.1081 2.4659 2.4659 2.8717 2.8717 3.8795 3.8795 4.2150 4.2150 4.3905 4.3905 4.4258 4.4258 4.8440 4.8440 5.3203 5.3203 5.5663 5.5663 5.7429 5.7429 5.9755 5.9755 6.1124 6.1124 6.2201 6.2201 9.6486 9.6486 10.4761 10.4761 13.0078 13.0078 13.0899 13.0899 13.8028 13.8028 14.7008 14.7008 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 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 0.4619 0.2181 ( 4196 PWs) bands (ev): -12.1171 -12.1171 -11.3870 -11.3870 -10.8372 -10.8372 -10.4549 -10.4549 -10.1170 -10.1170 -10.0803 -10.0803 -2.0670 -2.0670 -1.3234 -1.3234 0.1102 0.1102 0.4978 0.4978 0.7871 0.7871 0.9374 0.9374 1.0747 1.0747 1.2910 1.2910 2.0056 2.0056 2.3818 2.3818 2.6119 2.6119 3.1508 3.1508 3.6374 3.6374 4.0607 4.0607 4.2383 4.2383 4.4776 4.4776 4.9738 4.9738 5.3362 5.3362 5.5929 5.5929 5.6771 5.6771 5.9424 5.9424 6.1229 6.1229 6.2319 6.2319 9.8104 9.8104 10.3221 10.3221 12.8184 12.8184 13.2000 13.2000 13.7424 13.7424 14.9415 14.9415 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 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 0.4619 0.4362 ( 4206 PWs) bands (ev): -12.0454 -12.0454 -11.3083 -11.3083 -10.8291 -10.8291 -10.5489 -10.5489 -10.2175 -10.2175 -10.0791 -10.0791 -1.9794 -1.9794 -1.5524 -1.5524 -0.1295 -0.1295 0.4077 0.4077 0.7549 0.7549 1.1125 1.1125 1.2301 1.2301 1.4397 1.4397 2.0430 2.0430 2.4873 2.4873 2.8692 2.8692 3.0692 3.0692 3.6735 3.6735 3.8527 3.8527 4.2545 4.2545 4.5420 4.5420 5.0567 5.0567 5.3224 5.3224 5.4765 5.4765 5.7383 5.7383 5.8611 5.8611 5.9904 5.9904 6.3041 6.3041 9.9230 9.9230 10.3058 10.3058 12.6217 12.6217 13.0766 13.0766 13.9914 13.9914 14.5370 14.5370 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 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 = 0.2000 0.3464-0.0000 ( 4193 PWs) bands (ev): -12.2770 -12.2770 -11.2127 -11.2127 -10.9121 -10.9121 -10.4223 -10.4223 -10.1298 -10.1298 -9.9887 -9.9887 -2.0941 -2.0941 -1.2285 -1.2285 0.1317 0.1317 0.1795 0.1795 0.7697 0.7697 0.8959 0.8959 1.1536 1.1536 1.6139 1.6139 1.8501 1.8501 2.4052 2.4052 2.5932 2.5932 3.1294 3.1294 3.4577 3.4577 4.0952 4.0952 4.4282 4.4282 4.6754 4.6754 4.7545 4.7545 5.2409 5.2409 5.7194 5.7194 5.7504 5.7504 5.8819 5.8819 6.0898 6.0898 6.1993 6.1993 9.3179 9.3179 10.5605 10.5605 13.0197 13.0197 13.2756 13.2756 13.6781 13.6781 14.6798 14.6798 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 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 = 0.2000 0.3464 0.2181 ( 4187 PWs) bands (ev): -12.2268 -12.2268 -11.1717 -11.1717 -10.8829 -10.8829 -10.4723 -10.4723 -10.1804 -10.1804 -10.0501 -10.0501 -2.0210 -2.0210 -1.2506 -1.2506 0.0366 0.0366 0.2799 0.2799 0.8614 0.8614 0.9241 0.9241 1.1585 1.1585 1.6776 1.6776 1.8561 1.8561 1.9772 1.9772 2.6950 2.6950 3.2658 3.2658 3.6235 3.6235 3.6978 3.6978 4.2775 4.2775 4.7184 4.7184 4.9061 4.9061 5.3299 5.3299 5.4709 5.4709 5.7644 5.7644 5.9734 5.9734 6.2398 6.2398 6.3135 6.3135 9.4402 9.4402 10.3172 10.3172 13.1412 13.1412 13.6834 13.6834 13.9453 13.9453 14.2657 14.2657 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 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 = 0.2000 0.3464 0.4362 ( 4204 PWs) bands (ev): -12.1433 -12.1433 -11.1348 -11.1348 -10.8397 -10.8397 -10.6004 -10.6004 -10.2150 -10.2150 -10.0830 -10.0830 -2.0102 -2.0102 -1.4238 -1.4238 0.2183 0.2183 0.3092 0.3092 0.6500 0.6500 0.8889 0.8889 1.1536 1.1536 1.5131 1.5131 1.9243 1.9243 2.2392 2.2392 2.6710 2.6710 3.4294 3.4294 3.6768 3.6768 3.8090 3.8090 4.1748 4.1748 4.7449 4.7449 4.8628 4.8628 5.4005 5.4005 5.4854 5.4854 5.6840 5.6840 5.8893 5.8893 6.2304 6.2304 6.3219 6.3219 9.8480 9.8480 10.2000 10.2000 12.8600 12.8600 13.1985 13.1985 13.8986 13.8986 14.7547 14.7547 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 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 = 0.2000 0.5774-0.0000 ( 4177 PWs) bands (ev): -11.9031 -11.9031 -11.6102 -11.6102 -11.0250 -11.0250 -10.3463 -10.3463 -10.2038 -10.2038 -9.9319 -9.9319 -1.8676 -1.8676 -1.2696 -1.2696 0.1928 0.1928 0.3845 0.3845 0.7880 0.7880 1.0496 1.0496 1.1889 1.1889 1.2945 1.2945 1.9581 1.9581 2.2688 2.2688 2.5826 2.5826 2.7611 2.7611 3.3747 3.3747 3.5531 3.5531 4.2997 4.2997 4.8893 4.8893 5.0498 5.0498 5.1181 5.1181 5.8407 5.8407 5.9459 5.9459 6.0971 6.0971 6.1251 6.1251 6.3109 6.3109 10.0690 10.0690 10.3191 10.3191 12.6041 12.6041 12.9954 12.9954 13.4019 13.4019 15.1606 15.1606 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 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 = 0.2000 0.5774 0.2181 ( 4195 PWs) bands (ev): -11.8684 -11.8684 -11.5597 -11.5597 -10.9652 -10.9652 -10.3912 -10.3912 -10.2466 -10.2466 -10.0350 -10.0350 -1.7827 -1.7827 -1.3735 -1.3735 0.2110 0.2110 0.3154 0.3154 0.9256 0.9256 1.0135 1.0135 1.2105 1.2105 1.4263 1.4263 2.0354 2.0354 2.1770 2.1770 2.7240 2.7240 2.8376 2.8376 2.9828 2.9828 3.8033 3.8033 3.8861 3.8861 4.8968 4.8968 5.1364 5.1364 5.3107 5.3107 5.7197 5.7197 5.8864 5.8864 6.1788 6.1788 6.2024 6.2024 6.3078 6.3078 9.8783 9.8783 9.9372 9.9372 13.2455 13.2455 13.4366 13.4366 13.8098 13.8098 14.5552 14.5552 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 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 = 0.2000 0.5774 0.4362 ( 4210 PWs) bands (ev): -11.8212 -11.8212 -11.4964 -11.4964 -10.9137 -10.9137 -10.4449 -10.4449 -10.3107 -10.3107 -10.0985 -10.0985 -1.8264 -1.8264 -1.6796 -1.6796 0.1540 0.1540 0.4765 0.4765 0.7232 0.7232 1.1387 1.1387 1.1617 1.1617 1.4214 1.4214 1.9680 1.9680 2.1221 2.1221 3.0650 3.0650 3.2061 3.2061 3.4519 3.4519 3.9520 3.9520 4.2304 4.2304 4.6390 4.6390 5.1501 5.1501 5.1949 5.1949 5.5709 5.5709 5.7429 5.7429 5.8375 5.8375 5.9622 5.9622 6.3357 6.3357 9.8454 9.8454 10.0321 10.0321 12.8268 12.8268 13.3933 13.3933 13.7133 13.7133 14.7139 14.7139 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 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 =-0.2000-0.3464 0.2181 ( 4187 PWs) bands (ev): -12.2330 -12.2330 -11.2043 -11.2043 -10.8959 -10.8959 -10.4957 -10.4957 -10.1298 -10.1298 -9.9908 -9.9908 -2.1296 -2.1296 -1.3780 -1.3780 0.0494 0.0494 0.5288 0.5288 0.5991 0.5991 0.9332 0.9332 1.0871 1.0871 1.2635 1.2635 1.9957 1.9957 2.3030 2.3030 3.1114 3.1114 3.2940 3.2940 3.5783 3.5783 4.0988 4.0988 4.4324 4.4324 4.4826 4.4826 4.9830 4.9830 5.2297 5.2297 5.3923 5.3923 5.7108 5.7108 5.8261 5.8261 6.1004 6.1004 6.2037 6.2037 9.6988 9.6988 10.5808 10.5808 12.5408 12.5408 12.8160 12.8160 13.6918 13.6918 14.8967 14.8967 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 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 =-0.2000-0.3464 0.4362 ( 4204 PWs) bands (ev): -12.1475 -12.1475 -11.1572 -11.1572 -10.8486 -10.8486 -10.6116 -10.6116 -10.1815 -10.1815 -10.0487 -10.0487 -2.0822 -2.0822 -1.4548 -1.4548 0.1089 0.1089 0.3770 0.3770 0.5074 0.5074 0.8256 0.8256 1.1632 1.1632 1.6290 1.6290 2.0369 2.0369 2.4382 2.4382 2.7324 2.7324 3.3813 3.3813 3.7216 3.7216 3.8204 3.8204 4.1380 4.1380 4.6788 4.6788 5.1642 5.1642 5.3043 5.3043 5.5635 5.5635 5.6588 5.6588 5.7723 5.7723 6.1355 6.1355 6.1920 6.1920 10.0050 10.0050 10.3963 10.3963 12.4044 12.4044 12.7402 12.7402 13.7909 13.7909 15.1236 15.1236 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 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 =-0.2000-0.5774 0.2181 ( 4195 PWs) bands (ev): -11.8805 -11.8805 -11.5839 -11.5839 -11.0212 -11.0212 -10.3689 -10.3689 -10.2217 -10.2217 -9.9351 -9.9351 -1.9488 -1.9488 -1.5640 -1.5640 0.1217 0.1217 0.5782 0.5782 0.7033 0.7033 0.8456 0.8456 1.2054 1.2054 1.2831 1.2831 2.1263 2.1263 2.4040 2.4040 2.9159 2.9159 3.0823 3.0823 3.4029 3.4029 3.6689 3.6689 4.5167 4.5167 4.9619 4.9619 5.0875 5.0875 5.2044 5.2044 5.3835 5.3835 5.7382 5.7382 5.7950 5.7950 6.2111 6.2111 6.2192 6.2192 10.3410 10.3410 10.3486 10.3486 11.9663 11.9663 12.8744 12.8744 13.0998 13.0998 15.3665 15.3665 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 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 =-0.2000-0.5774 0.4362 ( 4210 PWs) bands (ev): -11.8294 -11.8294 -11.5132 -11.5132 -10.9550 -10.9550 -10.4304 -10.4304 -10.2934 -10.2934 -10.0303 -10.0303 -1.9277 -1.9277 -1.7659 -1.7659 0.0837 0.0837 0.5611 0.5611 0.7158 0.7158 1.0074 1.0074 1.0619 1.0619 1.2586 1.2586 2.1123 2.1123 2.4171 2.4171 3.2245 3.2245 3.5250 3.5250 3.6792 3.6792 3.9281 3.9281 4.2309 4.2309 4.7750 4.7750 4.8179 4.8179 5.1291 5.1291 5.4392 5.4392 5.5416 5.5416 5.9632 5.9632 6.0063 6.0063 6.1881 6.1881 10.0899 10.0899 10.2974 10.2974 12.0346 12.0346 13.0344 13.0344 13.3240 13.3240 15.3471 15.3471 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 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 7.0426 ev ! total energy = -334.56570572 Ry Harris-Foulkes estimate = -334.56570572 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -86.24640193 Ry hartree contribution = 85.39136657 Ry xc contribution = -92.49926755 Ry ewald contribution = -241.21140280 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file CdxSbO3x2.save init_run : 2.13s CPU 2.39s WALL ( 1 calls) electrons : 79.20s CPU 85.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.11s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 62.63s CPU 64.36s WALL ( 21 calls) sum_band : 12.82s CPU 14.79s WALL ( 21 calls) v_of_rho : 0.29s CPU 0.28s WALL ( 22 calls) v_h : 0.03s CPU 0.02s WALL ( 22 calls) v_xc : 0.25s CPU 0.26s WALL ( 22 calls) newd : 3.28s CPU 5.58s WALL ( 22 calls) mix_rho : 0.16s CPU 0.16s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 817 calls) cegterg : 60.57s CPU 61.22s WALL ( 399 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.59s WALL ( 399 calls) addusdens : 2.66s CPU 4.48s WALL ( 21 calls) Called by *egterg: h_psi : 38.95s CPU 39.48s WALL ( 1616 calls) s_psi : 2.28s CPU 2.34s WALL ( 1616 calls) g_psi : 0.11s CPU 0.07s WALL ( 1198 calls) cdiaghg : 14.58s CPU 14.67s WALL ( 1597 calls) cegterg:over : 2.03s CPU 1.98s WALL ( 1198 calls) cegterg:upda : 1.46s CPU 1.56s WALL ( 1198 calls) cegterg:last : 0.52s CPU 0.53s WALL ( 399 calls) cdiaghg:chol : 0.89s CPU 0.87s WALL ( 1597 calls) cdiaghg:inve : 0.56s CPU 0.56s WALL ( 1597 calls) cdiaghg:para : 1.01s CPU 1.02s WALL ( 3194 calls) Called by h_psi: h_psi:vloc : 33.52s CPU 34.00s WALL ( 1616 calls) h_psi:vnl : 5.37s CPU 5.37s WALL ( 1616 calls) add_vuspsi : 2.78s CPU 2.74s WALL ( 1616 calls) General routines calbec : 3.54s CPU 3.57s WALL ( 2015 calls) fft : 0.72s CPU 0.73s WALL ( 666 calls) ffts : 0.02s CPU 0.04s WALL ( 172 calls) fftw : 34.76s CPU 35.51s WALL ( 358440 calls) interpolate : 0.18s CPU 0.19s WALL ( 172 calls) Parallel routines fft_scatter : 11.61s CPU 11.70s WALL ( 359278 calls) PWSCF : 1m24.61s CPU 1m32.53s WALL This run was terminated on: 16:54: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=