Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:31 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 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 62 35 10 2588 1138 174 Max 63 36 11 2593 1158 179 Sum 2233 1285 367 93255 41159 6307 bravais-lattice index = 14 lattice parameter (alat) = 10.0224 a.u. unit-cell volume = 946.9046 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 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)= 10.022351 celldm(2)= 1.000000 celldm(3)= 1.086092 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.086092 ) 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 0.920732 ) 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 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. # 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2301830), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4603660), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2301830), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4603660), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2301830), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4603660), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2301830), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4603660), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2301830), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4603660), wk = 0.0600000 k( 16) = ( -0.2000000 -0.3464102 0.2301830), wk = 0.0600000 k( 17) = ( -0.2000000 -0.5773503 0.2301830), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 93255 G-vectors FFT dimensions: ( 60, 60, 64) Smooth grid: 41159 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 282, 68) NL pseudopotentials 0.40 Mb ( 141, 187) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2592) G-vector shells 0.01 Mb ( 1149) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 282, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.39 Mb ( 187, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.98179, renormalised to 56.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 61.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 8.0 secs total energy = -295.82115308 Ry Harris-Foulkes estimate = -297.99889822 Ry estimated scf accuracy < 2.91593070 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-03, avg # of iterations = 3.6 total cpu time spent up to now is 11.9 secs total energy = -296.71989355 Ry Harris-Foulkes estimate = -298.32196738 Ry estimated scf accuracy < 3.37116132 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-03, avg # of iterations = 1.4 negative rho (up, down): 8.391E-04 0.000E+00 total cpu time spent up to now is 14.2 secs total energy = -296.70458729 Ry Harris-Foulkes estimate = -296.98802280 Ry estimated scf accuracy < 0.53220348 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-04, avg # of iterations = 4.2 negative rho (up, down): 3.400E-03 0.000E+00 total cpu time spent up to now is 18.5 secs total energy = -297.37694762 Ry Harris-Foulkes estimate = -297.57738424 Ry estimated scf accuracy < 0.69978064 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-04, avg # of iterations = 1.4 negative rho (up, down): 9.366E-03 0.000E+00 total cpu time spent up to now is 20.9 secs total energy = -297.33140605 Ry Harris-Foulkes estimate = -297.39451435 Ry estimated scf accuracy < 0.30481597 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 3.0 negative rho (up, down): 1.887E-03 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -297.37058244 Ry Harris-Foulkes estimate = -297.38363824 Ry estimated scf accuracy < 0.03608412 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-05, avg # of iterations = 5.1 negative rho (up, down): 3.933E-06 0.000E+00 total cpu time spent up to now is 27.4 secs total energy = -297.36431074 Ry Harris-Foulkes estimate = -297.37598280 Ry estimated scf accuracy < 0.02001734 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 4.4 total cpu time spent up to now is 31.3 secs total energy = -297.37013501 Ry Harris-Foulkes estimate = -297.37073160 Ry estimated scf accuracy < 0.00052972 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-07, avg # of iterations = 4.6 total cpu time spent up to now is 36.2 secs total energy = -297.37086510 Ry Harris-Foulkes estimate = -297.37124386 Ry estimated scf accuracy < 0.00206948 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-07, avg # of iterations = 2.1 total cpu time spent up to now is 38.6 secs total energy = -297.37052544 Ry Harris-Foulkes estimate = -297.37090491 Ry estimated scf accuracy < 0.00115159 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-07, avg # of iterations = 3.1 total cpu time spent up to now is 42.1 secs total energy = -297.37072821 Ry Harris-Foulkes estimate = -297.37073822 Ry estimated scf accuracy < 0.00002705 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 3.6 total cpu time spent up to now is 44.9 secs total energy = -297.37073202 Ry Harris-Foulkes estimate = -297.37073308 Ry estimated scf accuracy < 0.00000480 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-09, avg # of iterations = 4.0 total cpu time spent up to now is 48.7 secs total energy = -297.37073514 Ry Harris-Foulkes estimate = -297.37073515 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-11, avg # of iterations = 3.9 total cpu time spent up to now is 52.4 secs total energy = -297.37073520 Ry Harris-Foulkes estimate = -297.37073517 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 56.6 secs total energy = -297.37073509 Ry Harris-Foulkes estimate = -297.37073526 Ry estimated scf accuracy < 0.00000040 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 60.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5075 PWs) bands (ev): -19.3296 -19.3296 -14.2152 -14.2152 -12.0336 -12.0336 -11.9767 -11.9767 -11.8065 -11.8065 -10.7558 -10.7558 -10.7355 -10.7355 -5.8872 -5.8872 -4.2736 -4.2736 -3.9309 -3.9309 -3.8652 -3.8652 -0.2412 -0.2412 -0.0291 -0.0291 0.7409 0.7409 0.8480 0.8480 1.0385 1.0385 1.2044 1.2044 3.5954 3.5954 3.7241 3.7241 3.7325 3.7325 4.2263 4.2263 4.2623 4.2623 4.2955 4.2955 4.6307 4.6307 4.6456 4.6456 4.6513 4.6513 4.9503 4.9503 4.9967 4.9967 8.4380 8.4380 11.7765 11.7765 12.1693 12.1693 12.4157 12.4157 12.5062 12.5062 12.7022 12.7022 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 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 0.2302 ( 5106 PWs) bands (ev): -19.3277 -19.3277 -14.2367 -14.2367 -12.0367 -12.0367 -11.9784 -11.9784 -11.7707 -11.7707 -10.7449 -10.7449 -10.7283 -10.7283 -5.9383 -5.9383 -4.2662 -4.2662 -3.9922 -3.9922 -3.9723 -3.9723 -0.0520 -0.0520 0.0079 0.0079 0.9154 0.9154 1.0162 1.0162 1.0551 1.0551 1.1880 1.1880 3.7044 3.7044 3.7988 3.7988 3.8061 3.8061 4.1269 4.1269 4.1724 4.1724 4.2323 4.2323 4.3446 4.3446 4.6794 4.6794 4.6894 4.6894 4.7235 4.7235 4.7499 4.7499 8.8327 8.8327 11.9385 11.9385 12.0016 12.0016 12.3130 12.3130 12.3470 12.3470 12.4384 12.4384 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 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 0.0000-0.4604 ( 5148 PWs) bands (ev): -19.3258 -19.3258 -14.2578 -14.2578 -12.0397 -12.0397 -11.9802 -11.9802 -11.7352 -11.7352 -10.7340 -10.7340 -10.7210 -10.7210 -5.9887 -5.9887 -4.2587 -4.2587 -4.0713 -4.0713 -4.0510 -4.0510 -0.0749 -0.0749 0.2701 0.2701 0.9420 0.9420 1.0918 1.0918 1.1708 1.1708 1.3750 1.3750 3.8036 3.8036 3.8958 3.8958 3.9013 3.9013 3.9855 3.9855 4.0282 4.0282 4.0913 4.0913 4.1024 4.1024 4.4749 4.4749 4.4834 4.4834 4.7603 4.7603 4.7763 4.7763 9.2424 9.2424 11.7212 11.7212 12.1106 12.1106 12.1298 12.1298 12.2634 12.2634 12.3133 12.3133 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 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 ( 5139 PWs) bands (ev): -19.3269 -19.3269 -14.0817 -14.0817 -12.2904 -12.2904 -12.0711 -12.0711 -11.6942 -11.6942 -10.7994 -10.7994 -10.7058 -10.7058 -5.9122 -5.9122 -3.9924 -3.9924 -3.9095 -3.9095 -3.8630 -3.8630 -0.4756 -0.4756 -0.0394 -0.0394 0.8769 0.8769 0.9926 0.9926 1.1568 1.1568 1.5375 1.5375 3.1352 3.1352 3.5833 3.5833 3.8114 3.8114 3.8683 3.8683 4.1286 4.1286 4.3635 4.3635 4.5099 4.5099 4.5352 4.5352 4.8592 4.8592 4.9404 4.9404 4.9782 4.9782 9.1072 9.1072 11.4935 11.4935 12.2739 12.2739 12.4875 12.4875 12.5713 12.5713 12.8804 12.8804 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 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 0.2302 ( 5155 PWs) bands (ev): -19.3254 -19.3254 -14.0967 -14.0967 -12.2900 -12.2900 -12.0690 -12.0690 -11.6660 -11.6660 -10.7970 -10.7970 -10.7138 -10.7138 -5.9421 -5.9421 -4.1008 -4.1008 -3.9643 -3.9643 -3.7698 -3.7698 -0.3510 -0.3510 -0.0748 -0.0748 0.9022 0.9022 1.1327 1.1327 1.2323 1.2323 1.5243 1.5243 3.1352 3.1352 3.6196 3.6196 3.8433 3.8433 3.9536 3.9536 4.0845 4.0845 4.2646 4.2646 4.3719 4.3719 4.6387 4.6387 4.6848 4.6848 4.7791 4.7791 4.9565 4.9565 9.3584 9.3584 11.6692 11.6692 12.0978 12.0978 12.3574 12.3574 12.5238 12.5238 12.6960 12.6960 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 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 0.2309-0.4604 ( 5152 PWs) bands (ev): -19.3238 -19.3238 -14.1114 -14.1114 -12.2892 -12.2892 -12.0679 -12.0679 -11.6368 -11.6368 -10.7933 -10.7933 -10.7241 -10.7241 -5.9704 -5.9704 -4.1622 -4.1622 -4.0219 -4.0219 -3.7221 -3.7221 -0.2082 -0.2082 -0.1108 -0.1108 1.0138 1.0138 1.1385 1.1385 1.3448 1.3448 1.5089 1.5089 3.1135 3.1135 3.6977 3.6977 3.9271 3.9271 3.9550 3.9550 4.0946 4.0946 4.1083 4.1083 4.4182 4.4182 4.5124 4.5124 4.5648 4.5648 4.7746 4.7746 4.7876 4.7876 9.6357 9.6357 11.9015 11.9015 12.0002 12.0002 12.1755 12.1755 12.2962 12.2962 12.6307 12.6307 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 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 ( 5161 PWs) bands (ev): -19.3226 -19.3226 -13.7448 -13.7448 -12.8344 -12.8344 -12.1600 -12.1600 -11.4701 -11.4701 -10.9555 -10.9555 -10.6626 -10.6626 -5.9506 -5.9506 -4.0628 -4.0628 -3.9501 -3.9501 -3.0520 -3.0520 -1.0802 -1.0802 0.1931 0.1931 0.8741 0.8741 1.1721 1.1721 1.3688 1.3688 2.0131 2.0131 2.8544 2.8544 2.9453 2.9453 3.6861 3.6861 3.8377 3.8377 4.1356 4.1356 4.3141 4.3141 4.4283 4.4283 4.5533 4.5533 4.7958 4.7958 4.8113 4.8113 4.9854 4.9854 10.2750 10.2750 11.0850 11.0850 11.9430 11.9430 12.6046 12.6046 12.6776 12.6776 13.5074 13.5075 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 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 0.2302 ( 5153 PWs) bands (ev): -19.3216 -19.3216 -13.7416 -13.7416 -12.8413 -12.8413 -12.1458 -12.1458 -11.4816 -11.4816 -10.9394 -10.9394 -10.6945 -10.6945 -5.9438 -5.9438 -4.0719 -4.0719 -3.9635 -3.9635 -2.9489 -2.9489 -1.1040 -1.1040 0.1364 0.1364 0.8358 0.8358 1.2679 1.2679 1.3183 1.3183 1.8887 1.8887 2.8393 2.8393 3.0898 3.0898 3.7082 3.7082 3.7792 3.7792 4.1835 4.1835 4.3965 4.3965 4.4740 4.4740 4.5505 4.5505 4.6995 4.6995 4.7761 4.7761 4.9990 4.9990 10.3026 10.3026 11.2982 11.2982 11.9782 11.9782 12.5419 12.5419 12.7081 12.7081 13.2027 13.2027 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 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 0.4619-0.4604 ( 5168 PWs) bands (ev): -19.3206 -19.3206 -13.7384 -13.7384 -12.8477 -12.8477 -12.1317 -12.1317 -11.4935 -11.4935 -10.9198 -10.9198 -10.7296 -10.7296 -5.9389 -5.9389 -4.1165 -4.1165 -3.9222 -3.9222 -2.8631 -2.8631 -1.1262 -1.1262 0.0762 0.0762 0.7949 0.7949 1.2221 1.2221 1.4528 1.4528 1.7555 1.7555 2.8132 2.8132 3.2685 3.2685 3.7259 3.7259 3.7371 3.7371 4.1598 4.1598 4.3487 4.3487 4.4389 4.4389 4.5977 4.5977 4.7489 4.7489 4.8180 4.8180 4.9589 4.9589 10.3260 10.3260 11.6299 11.6299 11.9726 11.9726 12.4524 12.4524 12.5595 12.5595 13.2629 13.2629 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 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 ( 5165 PWs) bands (ev): -19.3234 -19.3234 -13.8334 -13.8334 -12.7036 -12.7036 -12.1468 -12.1468 -11.5225 -11.5225 -10.9416 -10.9416 -10.6445 -10.6445 -5.9433 -5.9433 -4.0456 -4.0456 -3.9564 -3.9564 -3.2162 -3.2162 -0.9691 -0.9691 0.0817 0.0817 0.9678 0.9678 1.2054 1.2054 1.3195 1.3195 1.9672 1.9672 2.6000 2.6000 3.1363 3.1363 3.7825 3.7825 4.0328 4.0328 4.1148 4.1148 4.2443 4.2443 4.3993 4.3993 4.5195 4.5195 4.8456 4.8456 4.8634 4.8634 4.9680 4.9680 9.9720 9.9720 11.2377 11.2377 12.1849 12.1849 12.3313 12.3313 12.5733 12.5733 13.2623 13.2623 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 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 0.2302 ( 5151 PWs) bands (ev): -19.3221 -19.3221 -13.8379 -13.8379 -12.7022 -12.7022 -12.1543 -12.1543 -11.5240 -11.5240 -10.9381 -10.9381 -10.6303 -10.6303 -5.9676 -5.9676 -4.1358 -4.1358 -3.9856 -3.9856 -3.1037 -3.1037 -0.8993 -0.8993 0.0684 0.0684 0.8365 0.8365 1.3312 1.3312 1.4804 1.4804 2.0052 2.0052 2.5124 2.5124 3.2900 3.2900 3.7263 3.7263 4.0245 4.0245 4.1125 4.1125 4.2155 4.2155 4.2779 4.2779 4.5214 4.5214 4.7026 4.7026 4.7153 4.7153 5.0611 5.0611 10.1213 10.1213 11.3973 11.3973 12.0465 12.0465 12.4436 12.4436 12.4995 12.4995 13.1078 13.1078 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 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 0.3464-0.4604 ( 5162 PWs) bands (ev): -19.3212 -19.3212 -13.8407 -13.8407 -12.6902 -12.6902 -12.1458 -12.1458 -11.5136 -11.5136 -10.9617 -10.9617 -10.6635 -10.6635 -5.9426 -5.9426 -4.0900 -4.0900 -3.9659 -3.9659 -3.1020 -3.1020 -0.9085 -0.9085 0.0374 0.0374 0.7978 0.7978 1.2814 1.2814 1.3784 1.3784 1.9578 1.9578 2.5175 2.5175 3.3373 3.3373 3.6940 3.6940 4.0875 4.0875 4.0940 4.0940 4.2283 4.2283 4.4914 4.4914 4.5815 4.5815 4.7485 4.7485 4.7661 4.7661 4.9348 4.9348 10.1735 10.1735 11.7140 11.7140 12.1570 12.1570 12.2199 12.2199 12.2995 12.2995 13.2084 13.2084 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 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 ( 5153 PWs) bands (ev): -19.3213 -19.3213 -13.5230 -13.5230 -13.1055 -13.1055 -12.1896 -12.1896 -11.3428 -11.3428 -11.1066 -11.1066 -10.6147 -10.6147 -5.9613 -5.9613 -4.0814 -4.0814 -3.9800 -3.9800 -2.5315 -2.5315 -1.5812 -1.5812 0.3588 0.3588 0.6980 0.6980 1.3770 1.3770 1.5901 1.5901 2.0881 2.0881 2.5498 2.5498 2.6784 2.6784 3.9360 3.9360 3.9620 3.9620 4.1984 4.1984 4.2195 4.2195 4.4121 4.4121 4.5548 4.5548 4.6722 4.6722 4.7050 4.7050 5.0024 5.0024 10.7069 10.7069 10.9671 10.9671 11.8949 11.8949 12.2156 12.2156 12.6824 12.6824 13.8729 13.8732 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 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 0.2302 ( 5148 PWs) bands (ev): -19.3201 -19.3201 -13.5136 -13.5136 -13.1067 -13.1067 -12.2132 -12.2132 -11.3626 -11.3626 -11.1086 -11.1086 -10.5739 -10.5739 -5.9795 -5.9795 -4.1269 -4.1269 -4.0242 -4.0242 -2.4084 -2.4084 -1.5528 -1.5528 0.3704 0.3704 0.7240 0.7240 1.4170 1.4170 1.5949 1.5949 2.0305 2.0305 2.4459 2.4459 2.9254 2.9254 3.9087 3.9087 3.9552 3.9552 4.1749 4.1749 4.2969 4.2969 4.3395 4.3395 4.3706 4.3706 4.5281 4.5281 4.7023 4.7023 5.0592 5.0592 10.7374 10.7374 11.0804 11.0804 12.1587 12.1587 12.2218 12.2218 12.7733 12.7733 13.4513 13.4513 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 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 0.5774-0.4604 ( 5164 PWs) bands (ev): -19.3197 -19.3197 -13.5008 -13.5008 -13.1005 -13.1005 -12.1934 -12.1934 -11.3930 -11.3930 -11.1234 -11.1234 -10.6183 -10.6183 -5.9237 -5.9237 -4.0497 -4.0497 -3.9248 -3.9248 -2.4202 -2.4202 -1.6448 -1.6448 0.3005 0.3005 0.6427 0.6427 1.3225 1.3225 1.5202 1.5202 1.8228 1.8228 2.4230 2.4230 2.9168 2.9168 3.9073 3.9073 3.9667 3.9667 4.2468 4.2468 4.2689 4.2689 4.5423 4.5423 4.5954 4.5954 4.6588 4.6588 4.8464 4.8464 5.0452 5.0452 10.6810 10.6810 11.3083 11.3083 12.1702 12.1702 12.3904 12.3904 12.7836 12.7836 12.8482 12.8482 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 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 0.2302 ( 5151 PWs) bands (ev): -19.3225 -19.3225 -13.8361 -13.8361 -12.6916 -12.6916 -12.1387 -12.1387 -11.5110 -11.5110 -10.9651 -10.9651 -10.6783 -10.6783 -5.9187 -5.9187 -4.0053 -4.0053 -3.9219 -3.9219 -3.2221 -3.2221 -0.9829 -0.9829 0.0523 0.0523 0.9228 0.9228 1.1433 1.1433 1.2401 1.2401 1.9370 1.9370 2.5958 2.5958 3.2301 3.2301 3.7598 3.7598 4.0206 4.0206 4.0433 4.0433 4.3395 4.3395 4.4775 4.4775 4.6753 4.6753 4.7927 4.7927 4.9213 4.9213 4.9594 4.9594 10.0086 10.0086 11.4670 11.4670 12.0709 12.0709 12.3337 12.3337 12.6750 12.6750 12.9388 12.9388 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 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 0.2302 ( 5148 PWs) bands (ev): -19.3208 -19.3208 -13.5104 -13.5104 -13.0991 -13.0991 -12.1694 -12.1694 -11.3731 -11.3731 -11.1193 -11.1193 -10.6615 -10.6615 -5.9042 -5.9042 -3.9750 -3.9750 -3.9055 -3.9055 -2.5497 -2.5497 -1.6727 -1.6727 0.2924 0.2924 0.6175 0.6175 1.2665 1.2665 1.5230 1.5230 1.8673 1.8673 2.5128 2.5128 2.7485 2.7485 3.8690 3.8690 3.9759 3.9759 4.1604 4.1604 4.3763 4.3763 4.6393 4.6393 4.7062 4.7062 4.7629 4.7629 4.8778 4.8778 4.9983 4.9983 10.6266 10.6266 11.1542 11.1542 11.8379 11.8379 12.4313 12.4313 12.7958 12.7958 12.9913 12.9913 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 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 5.5861 ev ! total energy = -297.37073514 Ry Harris-Foulkes estimate = -297.37073515 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.27412909 Ry hartree contribution = 83.03779554 Ry xc contribution = -90.59421248 Ry ewald contribution = -191.54018911 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file BaxSbO3x2.save init_run : 1.24s CPU 1.34s WALL ( 1 calls) electrons : 56.04s CPU 56.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.84s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 46.95s CPU 47.67s WALL ( 16 calls) sum_band : 7.39s CPU 7.50s WALL ( 16 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.09s CPU 0.08s WALL ( 17 calls) newd : 1.58s CPU 1.61s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 561 calls) cegterg : 45.32s CPU 45.93s WALL ( 272 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.10s WALL ( 272 calls) addusdens : 1.28s CPU 1.27s WALL ( 16 calls) Called by *egterg: h_psi : 27.41s CPU 27.93s WALL ( 1314 calls) s_psi : 1.93s CPU 1.95s WALL ( 1314 calls) g_psi : 0.07s CPU 0.06s WALL ( 1025 calls) cdiaghg : 12.00s CPU 12.06s WALL ( 1297 calls) cegterg:over : 1.69s CPU 1.72s WALL ( 1025 calls) cegterg:upda : 1.28s CPU 1.38s WALL ( 1025 calls) cegterg:last : 0.41s CPU 0.41s WALL ( 272 calls) cdiaghg:chol : 0.71s CPU 0.71s WALL ( 1297 calls) cdiaghg:inve : 0.49s CPU 0.48s WALL ( 1297 calls) cdiaghg:para : 0.95s CPU 0.83s WALL ( 2594 calls) Called by h_psi: h_psi:vloc : 23.32s CPU 23.71s WALL ( 1314 calls) h_psi:vnl : 3.98s CPU 4.11s WALL ( 1314 calls) add_vuspsi : 2.02s CPU 2.09s WALL ( 1314 calls) General routines calbec : 2.61s CPU 2.68s WALL ( 1586 calls) fft : 0.18s CPU 0.19s WALL ( 511 calls) ffts : 0.03s CPU 0.03s WALL ( 132 calls) fftw : 25.58s CPU 25.92s WALL ( 254060 calls) interpolate : 0.07s CPU 0.07s WALL ( 132 calls) Parallel routines fft_scatter : 8.57s CPU 8.82s WALL ( 254703 calls) PWSCF : 1m 0.55s CPU 1m 2.68s WALL This run was terminated on: 13:59:34 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=