Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 5:28 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 77 52 14 2691 1497 223 Max 78 53 15 2695 1520 228 Sum 2773 1891 535 96905 54313 8099 bravais-lattice index = 14 lattice parameter (alat) = 11.1696 a.u. unit-cell volume = 985.3704 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 324.0000 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)= 11.169614 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 4 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Os 16.00 190.23000 Os( 1.00) Ca 10.00 40.07800 Ca( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), 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 = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 54313 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 394, 98) NL pseudopotentials 0.67 Mb ( 197, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2693) G-vector shells 0.00 Mb ( 614) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 394, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 222, 2, 98) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 81.96081, renormalised to 82.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 77.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 total cpu time spent up to now is 15.0 secs total energy = -592.59789527 Ry Harris-Foulkes estimate = -596.43502029 Ry estimated scf accuracy < 4.77030575 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-03, avg # of iterations = 4.4 total cpu time spent up to now is 24.7 secs total energy = -592.36493500 Ry Harris-Foulkes estimate = -600.79844450 Ry estimated scf accuracy < 23.82976763 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-03, avg # of iterations = 5.3 total cpu time spent up to now is 32.6 secs total energy = -595.59492046 Ry Harris-Foulkes estimate = -595.75500155 Ry estimated scf accuracy < 0.45262478 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 4.4 total cpu time spent up to now is 39.8 secs total energy = -595.74065527 Ry Harris-Foulkes estimate = -595.74758355 Ry estimated scf accuracy < 0.02346147 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 10.2 total cpu time spent up to now is 53.4 secs total energy = -595.75540081 Ry Harris-Foulkes estimate = -595.75645925 Ry estimated scf accuracy < 0.00374632 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-06, avg # of iterations = 9.6 total cpu time spent up to now is 64.2 secs total energy = -595.75614895 Ry Harris-Foulkes estimate = -595.75631906 Ry estimated scf accuracy < 0.00033962 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 4.2 total cpu time spent up to now is 71.5 secs total energy = -595.75620130 Ry Harris-Foulkes estimate = -595.75623024 Ry estimated scf accuracy < 0.00004834 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 4.0 total cpu time spent up to now is 80.5 secs total energy = -595.75621067 Ry Harris-Foulkes estimate = -595.75622031 Ry estimated scf accuracy < 0.00002789 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 85.4 secs total energy = -595.75620834 Ry Harris-Foulkes estimate = -595.75621190 Ry estimated scf accuracy < 0.00000944 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 4.0 total cpu time spent up to now is 93.2 secs total energy = -595.75621256 Ry Harris-Foulkes estimate = -595.75621269 Ry estimated scf accuracy < 0.00000048 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 2.8 total cpu time spent up to now is 98.9 secs total energy = -595.75621255 Ry Harris-Foulkes estimate = -595.75621260 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 4.2 total cpu time spent up to now is 105.9 secs total energy = -595.75621258 Ry Harris-Foulkes estimate = -595.75621259 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 5.2 total cpu time spent up to now is 113.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -77.1431 -77.1431 -45.4767 -45.4767 -33.2650 -33.2650 -33.2650 -33.2650 -27.4138 -27.4138 -15.8314 -15.8314 -15.6955 -15.6955 -9.2208 -9.2208 -8.9034 -8.9034 -8.9034 -8.9034 -7.6581 -7.6581 -7.0192 -7.0192 -7.0192 -7.0192 -6.2886 -6.2886 -6.0262 -6.0262 -6.0262 -6.0262 -2.7282 -2.7282 -2.3511 -2.3511 -0.9224 -0.9224 -0.9224 -0.9224 -0.3560 -0.3560 -0.3560 -0.3560 4.6894 4.6894 4.6894 4.6894 4.8601 4.8601 5.6329 5.6329 5.6960 5.6960 5.6960 5.6960 6.9707 6.9707 7.4931 7.4931 7.4931 7.4931 8.3655 8.3655 8.3655 8.3655 8.3810 8.3810 8.9139 8.9139 9.0680 9.0680 9.0680 9.0680 9.3620 9.3620 9.3801 9.3801 9.3801 9.3801 10.8125 10.8125 10.8125 10.8125 11.1809 11.1809 14.1886 14.1886 14.1886 14.1886 15.3694 15.3694 15.3695 15.3695 15.4832 15.6650 15.6655 15.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 6768 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2649 -33.2649 -33.2649 -33.2649 -27.4138 -27.4138 -15.8165 -15.8165 -15.7063 -15.7063 -9.2404 -9.2404 -8.9520 -8.9520 -8.9239 -8.9239 -7.5395 -7.5395 -6.9466 -6.9466 -6.9223 -6.9223 -6.3938 -6.3938 -6.1755 -6.1755 -6.1240 -6.1240 -2.6256 -2.6256 -2.3316 -2.3316 -0.8301 -0.8301 -0.7403 -0.7403 -0.3669 -0.3669 -0.3027 -0.3027 4.7835 4.7835 4.7887 4.7887 5.0749 5.0749 5.4979 5.4979 5.6155 5.6155 5.6410 5.6410 6.8208 6.8208 7.2726 7.2726 7.4213 7.4213 8.1174 8.1174 8.1291 8.1291 8.4422 8.4422 8.5630 8.5630 8.8241 8.8241 8.9018 8.9018 9.1893 9.1893 9.2094 9.2094 9.2874 9.2874 10.8695 10.8695 10.9570 10.9570 11.3305 11.3305 14.6295 14.6295 14.6508 14.6508 15.5252 15.5252 15.5262 15.5263 15.7750 15.7750 16.0093 16.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9627 0.9627 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 0.4899 ( 6787 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4137 -27.4137 -15.7792 -15.7792 -15.7369 -15.7369 -9.2765 -9.2765 -9.0222 -9.0222 -8.9557 -8.9557 -7.2328 -7.2328 -6.7867 -6.7867 -6.6764 -6.6764 -6.6752 -6.6752 -6.4603 -6.4603 -6.3724 -6.3724 -2.4391 -2.4391 -2.3269 -2.3269 -0.6277 -0.6277 -0.4353 -0.4353 -0.3892 -0.3892 -0.2379 -0.2379 4.8840 4.8840 4.9483 4.9483 5.1833 5.1833 5.5441 5.5441 5.5665 5.5665 5.6651 5.6651 6.3966 6.3966 7.0062 7.0062 7.2697 7.2697 7.7729 7.7729 7.8316 7.8316 7.8425 7.8425 8.6049 8.6049 8.6106 8.6106 8.6834 8.6834 8.9042 8.9042 8.9270 8.9270 9.0981 9.0981 10.9670 10.9670 11.1316 11.1316 11.5272 11.5272 15.5207 15.5207 15.6424 15.6424 15.8745 15.8745 15.9059 15.9059 16.3033 16.3033 16.3129 16.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9254 0.9254 0.0001 0.0001 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 0.2309-0.0816 ( 6768 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2649 -33.2649 -33.2649 -33.2649 -27.4138 -27.4138 -15.8165 -15.8165 -15.7063 -15.7063 -9.2404 -9.2404 -8.9520 -8.9520 -8.9239 -8.9239 -7.5395 -7.5395 -6.9466 -6.9466 -6.9223 -6.9223 -6.3938 -6.3938 -6.1755 -6.1755 -6.1240 -6.1240 -2.6256 -2.6256 -2.3316 -2.3316 -0.8301 -0.8301 -0.7403 -0.7403 -0.3669 -0.3669 -0.3027 -0.3027 4.7835 4.7835 4.7887 4.7887 5.0749 5.0749 5.4979 5.4979 5.6155 5.6155 5.6410 5.6410 6.8208 6.8208 7.2726 7.2726 7.4213 7.4213 8.1174 8.1174 8.1291 8.1291 8.4422 8.4422 8.5630 8.5630 8.8241 8.8241 8.9018 8.9018 9.1893 9.1893 9.2094 9.2094 9.2874 9.2874 10.8695 10.8695 10.9570 10.9570 11.3305 11.3305 14.6295 14.6295 14.6508 14.6508 15.5252 15.5252 15.5262 15.5262 15.7750 15.7750 16.0091 16.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9627 0.9627 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 0.2309 0.1633 ( 6783 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4138 -27.4138 -15.8131 -15.8131 -15.7082 -15.7082 -9.2375 -9.2375 -8.9562 -8.9562 -8.9122 -8.9122 -7.6151 -7.6151 -7.0124 -7.0124 -6.7494 -6.7494 -6.5200 -6.5200 -6.1880 -6.1880 -6.0600 -6.0600 -2.5910 -2.5910 -2.3220 -2.3220 -0.7745 -0.7745 -0.7103 -0.7103 -0.3283 -0.3283 -0.3201 -0.3201 4.6816 4.6816 4.7084 4.7084 5.2548 5.2548 5.4204 5.4204 5.6096 5.6096 5.6123 5.6123 6.8072 6.8072 7.2675 7.2675 7.3941 7.3941 8.1305 8.1305 8.2238 8.2238 8.2271 8.2271 8.4034 8.4034 8.8559 8.8559 8.9221 8.9221 9.0817 9.0817 9.1120 9.1120 9.3526 9.3526 10.7071 10.7071 11.0909 11.0909 11.4387 11.4387 14.7179 14.7179 14.8128 14.8128 15.3897 15.3897 15.4165 15.4165 15.9997 15.9997 16.0830 16.0831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 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 0.2309 0.4082 ( 6771 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4137 -27.4137 -15.7874 -15.7874 -15.7278 -15.7278 -9.2513 -9.2513 -8.9868 -8.9868 -8.9393 -8.9393 -7.5223 -7.5223 -6.9244 -6.9244 -6.8447 -6.8447 -6.4703 -6.4703 -6.3080 -6.3080 -6.1839 -6.1839 -2.4381 -2.4381 -2.3013 -2.3013 -0.6096 -0.6096 -0.4354 -0.4354 -0.3549 -0.3549 -0.2549 -0.2549 4.7257 4.7257 4.7592 4.7592 5.1617 5.1617 5.3835 5.3835 5.5225 5.5225 5.5767 5.5767 6.6910 6.6910 7.1169 7.1169 7.3121 7.3121 7.8219 7.8219 7.9292 7.9292 8.1387 8.1387 8.3702 8.3702 8.6019 8.6019 8.7081 8.7081 8.8067 8.8067 8.8460 8.8460 9.2297 9.2297 10.7798 10.7798 11.2177 11.2177 11.6043 11.6043 15.3455 15.3455 15.4652 15.4652 15.6648 15.6648 15.7422 15.7422 16.2912 16.2912 16.4106 16.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.5715 ( 6780 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4136 -27.4136 -15.7610 -15.7610 -15.7520 -15.7520 -9.2663 -9.2663 -9.0125 -9.0125 -8.9483 -8.9483 -7.3696 -7.3696 -6.9972 -6.9972 -6.7055 -6.7055 -6.5553 -6.5553 -6.4328 -6.4328 -6.2213 -6.2213 -2.3545 -2.3545 -2.3205 -2.3205 -0.4906 -0.4906 -0.4233 -0.4233 -0.2941 -0.2941 -0.2565 -0.2565 4.6917 4.6917 4.8851 4.8851 5.1522 5.1522 5.3801 5.3801 5.5023 5.5023 5.6217 5.6217 6.5357 6.5357 7.0331 7.0331 7.2735 7.2735 7.7769 7.7769 7.8211 7.8211 7.9631 7.9631 8.4289 8.4289 8.4496 8.4496 8.5524 8.5524 8.7960 8.7960 8.8634 8.8634 9.0365 9.0365 10.9919 10.9919 11.1625 11.1625 11.5995 11.5995 15.4577 15.4577 15.8552 15.8552 16.0521 16.0521 16.3273 16.3273 16.3739 16.3739 16.5044 16.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6664 0.6664 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 0.2309-0.3266 ( 6781 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4137 -27.4137 -15.7956 -15.7956 -15.7220 -15.7220 -9.2576 -9.2576 -8.9942 -8.9942 -8.9324 -8.9324 -7.4824 -7.4824 -6.8262 -6.8262 -6.7310 -6.7310 -6.6296 -6.6296 -6.4043 -6.4043 -6.1224 -6.1224 -2.4976 -2.4976 -2.3110 -2.3110 -0.6830 -0.6830 -0.5281 -0.5281 -0.3608 -0.3608 -0.2692 -0.2692 4.6671 4.6671 4.9416 4.9416 5.2782 5.2782 5.3952 5.3952 5.5540 5.5540 5.6153 5.6153 6.6112 6.6112 7.1111 7.1111 7.3239 7.3239 7.8234 7.8234 8.0495 8.0495 8.1856 8.1856 8.3856 8.3856 8.6520 8.6520 8.7201 8.7201 8.9933 8.9933 9.0273 9.0273 9.1516 9.1516 10.9407 10.9407 11.0811 11.0811 11.4839 11.4839 15.1041 15.1041 15.4024 15.4024 15.5069 15.5069 15.8511 15.8511 16.0047 16.0047 16.2625 16.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.0028 0.0028 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 0.4619-0.1633 ( 6787 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4137 -27.4137 -15.7792 -15.7792 -15.7369 -15.7369 -9.2765 -9.2765 -9.0222 -9.0222 -8.9557 -8.9557 -7.2328 -7.2328 -6.7867 -6.7867 -6.6764 -6.6764 -6.6752 -6.6752 -6.4603 -6.4603 -6.3724 -6.3724 -2.4391 -2.4391 -2.3269 -2.3269 -0.6277 -0.6277 -0.4353 -0.4353 -0.3892 -0.3892 -0.2379 -0.2379 4.8840 4.8840 4.9483 4.9483 5.1833 5.1833 5.5441 5.5441 5.5665 5.5665 5.6651 5.6651 6.3966 6.3966 7.0062 7.0062 7.2697 7.2697 7.7729 7.7729 7.8316 7.8316 7.8425 7.8425 8.6049 8.6049 8.6106 8.6106 8.6834 8.6834 8.9042 8.9042 8.9270 8.9270 9.0981 9.0981 10.9670 10.9670 11.1316 11.1316 11.5272 11.5272 15.5207 15.5207 15.6424 15.6424 15.8745 15.8745 15.9059 15.9059 16.3033 16.3033 16.3129 16.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9254 0.9254 0.0001 0.0001 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 0.4619 0.0816 ( 6771 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4137 -27.4137 -15.7874 -15.7874 -15.7278 -15.7278 -9.2513 -9.2513 -8.9868 -8.9868 -8.9393 -8.9393 -7.5223 -7.5223 -6.9244 -6.9244 -6.8447 -6.8447 -6.4703 -6.4703 -6.3080 -6.3080 -6.1839 -6.1839 -2.4381 -2.4381 -2.3013 -2.3013 -0.6096 -0.6096 -0.4354 -0.4354 -0.3549 -0.3549 -0.2549 -0.2549 4.7257 4.7257 4.7592 4.7592 5.1617 5.1617 5.3835 5.3835 5.5225 5.5225 5.5767 5.5767 6.6910 6.6910 7.1169 7.1169 7.3121 7.3121 7.8219 7.8219 7.9292 7.9292 8.1387 8.1387 8.3702 8.3702 8.6019 8.6019 8.7081 8.7081 8.8067 8.8067 8.8460 8.8460 9.2297 9.2297 10.7798 10.7798 11.2177 11.2177 11.6043 11.6043 15.3455 15.3455 15.4652 15.4652 15.6648 15.6648 15.7422 15.7422 16.2912 16.2912 16.4106 16.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.3266 ( 6782 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4136 -27.4136 -15.7828 -15.7828 -15.7287 -15.7287 -9.2232 -9.2232 -8.9398 -8.9398 -8.9265 -8.9265 -7.7524 -7.7524 -7.0674 -7.0674 -7.0014 -7.0014 -6.2857 -6.2857 -6.1573 -6.1573 -6.1107 -6.1107 -2.3645 -2.3645 -2.2747 -2.2747 -0.5229 -0.5229 -0.3196 -0.3196 -0.2819 -0.2819 -0.2616 -0.2616 4.4762 4.4762 4.6326 4.6326 4.9703 4.9703 5.2668 5.2668 5.3983 5.3983 5.5309 5.5309 6.8749 6.8749 7.1714 7.1714 7.3638 7.3638 7.7939 7.7939 8.0094 8.0094 8.2112 8.2112 8.2146 8.2146 8.5584 8.5584 8.5602 8.5602 8.7273 8.7273 8.7950 8.7950 9.3177 9.3177 10.4811 10.4811 11.3815 11.3815 11.7759 11.7759 15.0683 15.0683 15.3196 15.3196 15.6989 15.6989 15.9958 15.9958 16.6433 16.6434 16.7955 16.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.6532 ( 6799 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2650 -33.2650 -27.4136 -27.4136 -15.7691 -15.7691 -15.7410 -15.7410 -9.2343 -9.2343 -8.9647 -8.9647 -8.9286 -8.9286 -7.6517 -7.6517 -7.1618 -7.1618 -6.9143 -6.9143 -6.3563 -6.3563 -6.2099 -6.2099 -6.0903 -6.0903 -2.3159 -2.3159 -2.2814 -2.2814 -0.4430 -0.4430 -0.3203 -0.3203 -0.2660 -0.2660 -0.2414 -0.2414 4.4663 4.4663 4.7021 4.7021 5.0161 5.0161 5.2934 5.2934 5.3277 5.3277 5.4914 5.4914 6.8005 6.8005 7.1027 7.1027 7.2725 7.2725 7.7472 7.7472 8.1449 8.1449 8.2039 8.2039 8.3610 8.3610 8.4623 8.4623 8.4793 8.4793 8.5150 8.5150 8.6305 8.6305 9.2238 9.2238 10.6798 10.6798 11.3315 11.3315 11.7462 11.7462 15.0854 15.0854 15.5532 15.5532 16.0374 16.0374 16.4569 16.4569 16.5811 16.5811 16.7891 16.7893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4082 ( 6780 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4136 -27.4136 -15.7610 -15.7610 -15.7520 -15.7520 -9.2663 -9.2663 -9.0125 -9.0125 -8.9483 -8.9483 -7.3696 -7.3696 -6.9972 -6.9972 -6.7055 -6.7055 -6.5553 -6.5553 -6.4328 -6.4328 -6.2213 -6.2213 -2.3545 -2.3545 -2.3205 -2.3205 -0.4906 -0.4906 -0.4233 -0.4233 -0.2941 -0.2941 -0.2565 -0.2565 4.6917 4.6917 4.8851 4.8851 5.1522 5.1522 5.3801 5.3801 5.5023 5.5023 5.6217 5.6217 6.5357 6.5357 7.0331 7.0331 7.2735 7.2735 7.7769 7.7769 7.8211 7.8211 7.9631 7.9631 8.4289 8.4289 8.4496 8.4496 8.5524 8.5524 8.7960 8.7960 8.8634 8.8634 9.0365 9.0365 10.9919 10.9919 11.1625 11.1625 11.5995 11.5995 15.4577 15.4577 15.8552 15.8552 16.0521 16.0521 16.3273 16.3273 16.3739 16.3739 16.5044 16.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6664 0.6664 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 = 0.2000 0.3464-0.2449 ( 6771 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4137 -27.4137 -15.7874 -15.7874 -15.7278 -15.7278 -9.2513 -9.2513 -8.9868 -8.9868 -8.9393 -8.9393 -7.5223 -7.5223 -6.9244 -6.9244 -6.8447 -6.8447 -6.4703 -6.4703 -6.3080 -6.3080 -6.1839 -6.1839 -2.4381 -2.4381 -2.3013 -2.3013 -0.6096 -0.6096 -0.4354 -0.4354 -0.3549 -0.3549 -0.2549 -0.2549 4.7257 4.7257 4.7592 4.7592 5.1617 5.1617 5.3835 5.3835 5.5225 5.5225 5.5767 5.5767 6.6910 6.6910 7.1169 7.1169 7.3121 7.3121 7.8219 7.8219 7.9292 7.9292 8.1387 8.1387 8.3702 8.3702 8.6019 8.6019 8.7081 8.7081 8.8067 8.8067 8.8460 8.8460 9.2297 9.2297 10.7798 10.7798 11.2177 11.2177 11.6043 11.6043 15.3455 15.3455 15.4652 15.4652 15.6648 15.6648 15.7422 15.7422 16.2912 16.2912 16.4106 16.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.0000 ( 6781 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4137 -27.4137 -15.7956 -15.7956 -15.7220 -15.7220 -9.2576 -9.2576 -8.9942 -8.9942 -8.9324 -8.9324 -7.4824 -7.4824 -6.8262 -6.8262 -6.7310 -6.7310 -6.6296 -6.6296 -6.4043 -6.4043 -6.1224 -6.1224 -2.4976 -2.4976 -2.3110 -2.3110 -0.6830 -0.6830 -0.5281 -0.5281 -0.3608 -0.3608 -0.2692 -0.2692 4.6671 4.6671 4.9416 4.9416 5.2782 5.2782 5.3952 5.3952 5.5540 5.5540 5.6153 5.6153 6.6112 6.6112 7.1111 7.1111 7.3239 7.3239 7.8234 7.8234 8.0495 8.0495 8.1856 8.1856 8.3856 8.3856 8.6520 8.6520 8.7201 8.7201 8.9933 8.9933 9.0273 9.0273 9.1516 9.1516 10.9407 10.9407 11.0811 11.0811 11.4839 11.4839 15.1041 15.1041 15.4024 15.4024 15.5069 15.5069 15.8511 15.8511 16.0047 16.0047 16.2625 16.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.0028 0.0028 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 = 0.2000 0.3464-0.7348 ( 6791 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2650 -33.2650 -27.4136 -27.4136 -15.7670 -15.7670 -15.7442 -15.7442 -9.2482 -9.2482 -8.9863 -8.9863 -8.9321 -8.9321 -7.5604 -7.5604 -7.1070 -7.1070 -6.7949 -6.7949 -6.5268 -6.5268 -6.2243 -6.2243 -6.1307 -6.1307 -2.3346 -2.3346 -2.2905 -2.2905 -0.4549 -0.4549 -0.3459 -0.3459 -0.2942 -0.2942 -0.2552 -0.2552 4.5199 4.5199 4.7979 4.7979 5.1066 5.1066 5.2720 5.2720 5.4461 5.4461 5.5180 5.5180 6.7022 6.7022 7.0818 7.0818 7.2235 7.2235 7.8642 7.8642 8.0115 8.0115 8.1235 8.1235 8.2895 8.2895 8.4572 8.4572 8.5042 8.5042 8.5223 8.5223 8.8646 8.8646 9.1015 9.1015 10.8808 10.8808 11.2007 11.2007 11.6914 11.6914 15.2074 15.2074 15.6794 15.6794 16.0341 16.0341 16.5393 16.5393 16.6030 16.6031 16.6653 16.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 = 0.2000-0.5774 0.0816 ( 6780 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2649 -33.2649 -27.4136 -27.4136 -15.7610 -15.7610 -15.7520 -15.7520 -9.2663 -9.2663 -9.0125 -9.0125 -8.9483 -8.9483 -7.3696 -7.3696 -6.9972 -6.9972 -6.7055 -6.7055 -6.5553 -6.5553 -6.4328 -6.4328 -6.2213 -6.2213 -2.3545 -2.3545 -2.3205 -2.3205 -0.4906 -0.4906 -0.4233 -0.4233 -0.2941 -0.2941 -0.2565 -0.2565 4.6917 4.6917 4.8851 4.8851 5.1522 5.1522 5.3801 5.3801 5.5023 5.5023 5.6217 5.6217 6.5357 6.5357 7.0331 7.0331 7.2735 7.2735 7.7769 7.7769 7.8211 7.8211 7.9631 7.9631 8.4289 8.4289 8.4496 8.4496 8.5524 8.5524 8.7960 8.7960 8.8634 8.8634 9.0365 9.0365 10.9919 10.9919 11.1625 11.1625 11.5995 11.5995 15.4577 15.4577 15.8552 15.8552 16.0521 16.0521 16.3273 16.3273 16.3739 16.3739 16.5044 16.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6664 0.6664 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 = 0.2000-0.5774 0.5715 ( 6791 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2650 -33.2650 -27.4136 -27.4136 -15.7670 -15.7670 -15.7442 -15.7442 -9.2482 -9.2482 -8.9863 -8.9863 -8.9321 -8.9321 -7.5604 -7.5604 -7.1070 -7.1070 -6.7949 -6.7949 -6.5268 -6.5268 -6.2243 -6.2243 -6.1307 -6.1307 -2.3346 -2.3346 -2.2905 -2.2905 -0.4549 -0.4549 -0.3459 -0.3459 -0.2942 -0.2942 -0.2552 -0.2552 4.5199 4.5199 4.7979 4.7979 5.1066 5.1066 5.2720 5.2720 5.4461 5.4461 5.5180 5.5180 6.7022 6.7022 7.0818 7.0818 7.2235 7.2235 7.8642 7.8642 8.0115 8.0115 8.1235 8.1235 8.2895 8.2895 8.4572 8.4572 8.5042 8.5042 8.5223 8.5223 8.8646 8.8646 9.1015 9.1015 10.8808 10.8808 11.2007 11.2007 11.6914 11.6914 15.2074 15.2074 15.6794 15.6794 16.0341 16.0341 16.5393 16.5393 16.6031 16.6031 16.6653 16.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 = 0.2000-0.5774-0.4082 ( 6799 PWs) bands (ev): -77.1431 -77.1431 -45.4766 -45.4766 -33.2650 -33.2650 -33.2650 -33.2650 -27.4136 -27.4136 -15.7691 -15.7691 -15.7410 -15.7410 -9.2343 -9.2343 -8.9647 -8.9647 -8.9286 -8.9286 -7.6517 -7.6517 -7.1618 -7.1618 -6.9143 -6.9143 -6.3563 -6.3563 -6.2099 -6.2099 -6.0903 -6.0903 -2.3159 -2.3159 -2.2814 -2.2814 -0.4430 -0.4430 -0.3203 -0.3203 -0.2660 -0.2660 -0.2414 -0.2414 4.4663 4.4663 4.7021 4.7021 5.0161 5.0161 5.2934 5.2934 5.3277 5.3277 5.4914 5.4914 6.8005 6.8005 7.1027 7.1027 7.2725 7.2725 7.7472 7.7472 8.1449 8.1449 8.2039 8.2039 8.3610 8.3610 8.4623 8.4623 8.4793 8.4793 8.5150 8.5150 8.6305 8.6305 9.2238 9.2238 10.6798 10.6798 11.3315 11.3315 11.7462 11.7462 15.0854 15.0854 15.5532 15.5532 16.0374 16.0374 16.4569 16.4569 16.5811 16.5811 16.7892 16.7893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.0013 ev ! total energy = -595.75621258 Ry Harris-Foulkes estimate = -595.75621259 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.98337911 Ry hartree contribution = 137.67659123 Ry xc contribution = -135.98625558 Ry ewald contribution = -414.46285274 Ry smearing contrib. (-TS) = -0.00031639 Ry convergence has been achieved in 13 iterations Writing output data file Ba2CaOsO6.save init_run : 2.30s CPU 2.43s WALL ( 1 calls) electrons : 105.88s CPU 107.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.82s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 91.95s CPU 92.95s WALL ( 13 calls) sum_band : 12.17s CPU 12.32s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 1.66s CPU 1.72s WALL ( 14 calls) mix_rho : 0.08s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 513 calls) cegterg : 89.46s CPU 90.35s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.45s WALL ( 247 calls) addusdens : 1.31s CPU 1.31s WALL ( 13 calls) Called by *egterg: h_psi : 49.99s CPU 50.52s WALL ( 1557 calls) s_psi : 3.36s CPU 3.46s WALL ( 1557 calls) g_psi : 0.10s CPU 0.10s WALL ( 1291 calls) cdiaghg : 27.78s CPU 28.06s WALL ( 1538 calls) cegterg:over : 3.32s CPU 3.37s WALL ( 1291 calls) cegterg:upda : 3.23s CPU 3.26s WALL ( 1291 calls) cegterg:last : 0.87s CPU 0.87s WALL ( 247 calls) cdiaghg:chol : 1.62s CPU 1.68s WALL ( 1538 calls) cdiaghg:inve : 1.21s CPU 1.24s WALL ( 1538 calls) cdiaghg:para : 2.30s CPU 2.25s WALL ( 3076 calls) Called by h_psi: h_psi:vloc : 42.96s CPU 43.37s WALL ( 1557 calls) h_psi:vnl : 6.94s CPU 6.98s WALL ( 1557 calls) add_vuspsi : 3.78s CPU 3.77s WALL ( 1557 calls) General routines calbec : 4.26s CPU 4.32s WALL ( 1804 calls) fft : 0.14s CPU 0.16s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 47.81s CPU 48.17s WALL ( 320184 calls) interpolate : 0.08s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 14.81s CPU 15.02s WALL ( 320710 calls) PWSCF : 1m53.35s CPU 1m56.23s WALL This run was terminated on: 14: 7:24 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=