Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:57:48 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 114 47 13 4867 1276 196 Max 115 48 14 4872 1293 200 Sum 4117 1711 499 175263 46271 7119 bravais-lattice index = 14 lattice parameter (alat) = 11.4640 a.u. unit-cell volume = 1065.3594 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 11.464023 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 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 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) Bi 15.00 208.98040 Bi( 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 [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: 175263 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 46271 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 318, 92) NL pseudopotentials 0.54 Mb ( 159, 222) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4870) G-vector shells 0.01 Mb ( 949) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 318, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.62 Mb ( 222, 2, 92) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 75.96447, renormalised to 76.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 73.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 13.9 secs total energy = -493.33414968 Ry Harris-Foulkes estimate = -495.92061285 Ry estimated scf accuracy < 3.37648523 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-03, avg # of iterations = 5.0 total cpu time spent up to now is 22.8 secs total energy = -493.80342214 Ry Harris-Foulkes estimate = -497.02088178 Ry estimated scf accuracy < 7.75546013 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-03, avg # of iterations = 4.1 total cpu time spent up to now is 30.2 secs total energy = -495.26037900 Ry Harris-Foulkes estimate = -495.28924087 Ry estimated scf accuracy < 0.06371670 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-05, avg # of iterations = 7.8 total cpu time spent up to now is 40.6 secs total energy = -495.28762951 Ry Harris-Foulkes estimate = -495.29124413 Ry estimated scf accuracy < 0.01127971 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 4.8 total cpu time spent up to now is 47.7 secs total energy = -495.28922704 Ry Harris-Foulkes estimate = -495.28934906 Ry estimated scf accuracy < 0.00061007 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 7.7 total cpu time spent up to now is 58.3 secs total energy = -495.28947545 Ry Harris-Foulkes estimate = -495.28949862 Ry estimated scf accuracy < 0.00004737 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 64.8 secs total energy = -495.28948750 Ry Harris-Foulkes estimate = -495.28948725 Ry estimated scf accuracy < 0.00000091 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 4.0 total cpu time spent up to now is 73.6 secs total energy = -495.28948816 Ry Harris-Foulkes estimate = -495.28948818 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 3.3 total cpu time spent up to now is 80.7 secs total energy = -495.28948829 Ry Harris-Foulkes estimate = -495.28948825 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 3.0 total cpu time spent up to now is 87.1 secs total energy = -495.28948811 Ry Harris-Foulkes estimate = -495.28948831 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 2.3 total cpu time spent up to now is 93.1 secs total energy = -495.28948811 Ry Harris-Foulkes estimate = -495.28948819 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 3.0 total cpu time spent up to now is 99.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5817 PWs) bands (ev): -16.7053 -16.7053 -16.6056 -16.6056 -14.1260 -14.1260 -14.1260 -14.1260 -11.2410 -11.2410 -11.2410 -11.2410 -11.1245 -11.1245 -9.1989 -9.1989 -7.7703 -7.7703 -7.6967 -7.6967 -7.6967 -7.6967 -6.6756 -6.6756 -6.6756 -6.6756 -3.4929 -3.4929 -3.2677 -3.2677 -1.7810 -1.7810 -1.6048 -1.6048 -1.6048 -1.6048 -1.2799 -1.2799 -1.2799 -1.2799 3.4549 3.4549 4.1092 4.1092 4.1092 4.1092 4.7910 4.7910 6.7991 6.7991 7.0312 7.0312 7.0312 7.0312 7.6439 7.6439 7.6439 7.6439 7.8293 7.8293 7.8293 7.8293 7.8446 7.8446 8.0372 8.0372 8.1707 8.1707 8.1707 8.1707 8.7783 8.7783 8.7961 8.7961 8.7961 8.7961 11.5548 11.5548 12.8949 12.8949 12.8949 12.8949 13.4023 13.4023 13.4023 13.4023 14.7387 14.7387 15.4286 15.4286 15.4286 15.5434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5823 PWs) bands (ev): -16.6937 -16.6937 -16.6134 -16.6134 -14.1264 -14.1264 -14.1259 -14.1259 -11.2439 -11.2439 -11.2434 -11.2434 -11.1239 -11.1239 -9.1603 -9.1603 -7.8859 -7.8859 -7.6666 -7.6666 -7.6234 -7.6234 -6.7882 -6.7882 -6.7791 -6.7791 -3.4247 -3.4247 -3.2429 -3.2429 -1.5422 -1.5422 -1.5308 -1.5308 -1.4821 -1.4821 -1.2669 -1.2669 -1.1272 -1.1272 2.6162 2.6162 3.9558 3.9558 4.3446 4.3446 5.7381 5.7381 6.6753 6.6753 6.8607 6.8607 6.9788 6.9788 7.1046 7.1046 7.2110 7.2110 7.6538 7.6538 7.6549 7.6549 7.9044 7.9044 8.0501 8.0501 8.1496 8.1496 8.1517 8.1517 8.5753 8.5753 8.6037 8.6037 8.7047 8.7047 11.8376 11.8376 13.1347 13.1347 13.5065 13.5065 13.8061 13.8061 13.8113 13.8113 15.1343 15.1343 15.5040 15.5040 15.6616 15.6616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5780 PWs) bands (ev): -16.6657 -16.6657 -16.6352 -16.6352 -14.1269 -14.1269 -14.1258 -14.1258 -11.2487 -11.2487 -11.2473 -11.2473 -11.1229 -11.1229 -9.0701 -9.0701 -8.1583 -8.1583 -7.4837 -7.4837 -7.4447 -7.4447 -7.0318 -7.0318 -7.0052 -7.0052 -3.2961 -3.2961 -3.2217 -3.2217 -1.4033 -1.4033 -1.2848 -1.2848 -1.2655 -1.2655 -1.2218 -1.2218 -0.5759 -0.5759 1.2848 1.2848 4.6741 4.6741 4.9709 4.9709 5.8817 5.8817 6.1256 6.1256 6.2427 6.2427 6.3102 6.3102 6.8305 6.8305 6.8971 6.8971 7.3925 7.3925 7.4180 7.4180 8.0571 8.0571 8.0674 8.0674 8.1169 8.1169 8.3877 8.3877 8.4229 8.4229 8.5161 8.5161 8.5407 8.5407 11.5677 11.5677 13.8944 13.8944 14.3466 14.3466 14.7639 14.7639 14.8139 14.8139 15.5606 15.5606 15.6720 15.6720 15.9165 15.9165 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 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 0.2309-0.0816 ( 5823 PWs) bands (ev): -16.6937 -16.6937 -16.6134 -16.6134 -14.1264 -14.1264 -14.1259 -14.1259 -11.2439 -11.2439 -11.2434 -11.2434 -11.1239 -11.1239 -9.1603 -9.1603 -7.8859 -7.8859 -7.6666 -7.6666 -7.6234 -7.6234 -6.7882 -6.7882 -6.7791 -6.7791 -3.4247 -3.4247 -3.2429 -3.2429 -1.5422 -1.5422 -1.5308 -1.5308 -1.4821 -1.4821 -1.2669 -1.2669 -1.1272 -1.1272 2.6162 2.6162 3.9558 3.9558 4.3446 4.3446 5.7381 5.7381 6.6753 6.6753 6.8607 6.8607 6.9788 6.9788 7.1046 7.1046 7.2110 7.2110 7.6538 7.6538 7.6549 7.6549 7.9044 7.9044 8.0501 8.0501 8.1496 8.1496 8.1517 8.1517 8.5753 8.5753 8.6037 8.6037 8.7047 8.7047 11.8376 11.8376 13.1347 13.1347 13.5065 13.5065 13.8061 13.8061 13.8113 13.8113 15.1343 15.1343 15.5040 15.5040 15.6616 15.6616 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 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 0.1633 ( 5814 PWs) bands (ev): -16.6909 -16.6909 -16.6149 -16.6149 -14.1268 -14.1268 -14.1255 -14.1255 -11.2497 -11.2497 -11.2404 -11.2404 -11.1237 -11.1237 -9.1398 -9.1398 -7.7807 -7.7807 -7.7292 -7.7292 -7.6906 -7.6906 -6.9565 -6.9565 -6.6700 -6.6700 -3.4028 -3.4028 -3.2329 -3.2329 -1.5176 -1.5176 -1.4618 -1.4618 -1.4583 -1.4583 -1.2321 -1.2321 -1.0806 -1.0806 2.8093 2.8093 3.6917 3.6917 4.0894 4.0894 5.8927 5.8927 6.5919 6.5919 6.6804 6.6804 6.8883 6.8883 6.9790 6.9790 7.5894 7.5894 7.6682 7.6682 7.7429 7.7429 7.7529 7.7529 7.9395 7.9395 8.0226 8.0226 8.3254 8.3254 8.4237 8.4237 8.4654 8.4654 8.7700 8.7700 12.1255 12.1255 13.2993 13.2993 13.4974 13.4974 13.9052 13.9052 13.9707 13.9707 15.1895 15.1895 15.5396 15.5396 15.7945 15.7945 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 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 0.4082 ( 5823 PWs) bands (ev): -16.6714 -16.6714 -16.6288 -16.6288 -14.1273 -14.1273 -14.1255 -14.1255 -11.2563 -11.2563 -11.2429 -11.2429 -11.1229 -11.1229 -9.0466 -9.0466 -8.0140 -8.0140 -7.6913 -7.6913 -7.5069 -7.5069 -7.1907 -7.1907 -6.7699 -6.7699 -3.3002 -3.3002 -3.2044 -3.2044 -1.4067 -1.4067 -1.2875 -1.2875 -1.2627 -1.2627 -1.1984 -1.1984 -0.6002 -0.6002 1.8120 1.8120 4.0601 4.0601 4.5639 4.5639 5.2887 5.2887 6.2935 6.2935 6.4325 6.4325 6.8380 6.8380 6.9132 6.9132 7.0865 7.0865 7.3907 7.3907 7.5625 7.5625 7.8248 7.8248 7.8493 7.8493 7.9624 7.9624 8.1990 8.1990 8.2913 8.2913 8.6421 8.6421 8.9058 8.9058 12.2325 12.2325 13.7617 13.7617 14.3205 14.3205 14.5624 14.5624 14.7769 14.7769 15.4998 15.4998 15.7904 15.7904 15.9540 15.9540 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 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 ( 5792 PWs) bands (ev): -16.6523 -16.6523 -16.6459 -16.6459 -14.1270 -14.1270 -14.1259 -14.1259 -11.2545 -11.2545 -11.2476 -11.2476 -11.1226 -11.1226 -8.9987 -8.9987 -8.1467 -8.1467 -7.6324 -7.6324 -7.4925 -7.4925 -7.0407 -7.0407 -6.9992 -6.9992 -3.2396 -3.2396 -3.2160 -3.2160 -1.3144 -1.3144 -1.2872 -1.2872 -1.1965 -1.1965 -1.1760 -1.1760 -0.2557 -0.2557 1.2159 1.2159 4.3190 4.3190 4.8258 4.8258 5.5713 5.5713 5.9881 5.9881 6.2392 6.2392 6.3736 6.3736 6.8438 6.8438 6.9506 6.9506 7.3835 7.3835 7.4301 7.4301 7.7093 7.7093 7.9521 7.9521 7.9698 7.9698 8.1559 8.1559 8.3649 8.3649 8.4688 8.4688 9.1682 9.1682 12.0219 12.0219 14.0511 14.0511 14.6716 14.6716 15.0314 15.0314 15.4336 15.4336 15.6099 15.6099 15.7549 15.7549 15.9994 15.9994 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 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 ( 5809 PWs) bands (ev): -16.6778 -16.6778 -16.6246 -16.6246 -14.1267 -14.1267 -14.1259 -14.1259 -11.2483 -11.2483 -11.2465 -11.2465 -11.1232 -11.1232 -9.0916 -9.0916 -7.9784 -7.9784 -7.7578 -7.7578 -7.4459 -7.4459 -7.0284 -7.0284 -6.8202 -6.8202 -3.3390 -3.3390 -3.2164 -3.2164 -1.4479 -1.4479 -1.3500 -1.3500 -1.3080 -1.3080 -1.2272 -1.2272 -0.8123 -0.8123 1.9378 1.9378 3.8723 3.8723 4.8438 4.8438 6.0605 6.0605 6.0905 6.0905 6.4671 6.4671 6.6740 6.6740 6.8837 6.8837 7.1878 7.1878 7.4234 7.4234 7.6491 7.6491 7.8238 7.8238 7.8610 7.8610 8.1142 8.1142 8.3247 8.3247 8.4392 8.4392 8.5345 8.5345 8.5934 8.5934 12.1066 12.1066 13.4703 13.4703 14.1691 14.1691 14.2409 14.2409 14.5391 14.5391 15.4719 15.4719 15.6764 15.6764 15.8515 15.8516 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 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 0.4619-0.1633 ( 5780 PWs) bands (ev): -16.6657 -16.6657 -16.6352 -16.6352 -14.1269 -14.1269 -14.1258 -14.1258 -11.2487 -11.2487 -11.2473 -11.2473 -11.1229 -11.1229 -9.0701 -9.0701 -8.1583 -8.1583 -7.4837 -7.4837 -7.4447 -7.4447 -7.0318 -7.0318 -7.0052 -7.0052 -3.2961 -3.2961 -3.2217 -3.2217 -1.4033 -1.4033 -1.2848 -1.2848 -1.2655 -1.2655 -1.2218 -1.2218 -0.5759 -0.5759 1.2848 1.2848 4.6741 4.6741 4.9709 4.9709 5.8817 5.8817 6.1256 6.1256 6.2427 6.2427 6.3102 6.3102 6.8305 6.8305 6.8971 6.8971 7.3925 7.3925 7.4180 7.4180 8.0571 8.0571 8.0674 8.0674 8.1169 8.1169 8.3877 8.3877 8.4229 8.4229 8.5161 8.5161 8.5407 8.5407 11.5677 11.5677 13.8944 13.8944 14.3466 14.3466 14.7639 14.7639 14.8139 14.8139 15.5606 15.5606 15.6720 15.6720 15.9165 15.9165 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 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 0.0816 ( 5823 PWs) bands (ev): -16.6714 -16.6714 -16.6288 -16.6288 -14.1273 -14.1273 -14.1255 -14.1255 -11.2563 -11.2563 -11.2429 -11.2429 -11.1229 -11.1229 -9.0466 -9.0466 -8.0140 -8.0140 -7.6913 -7.6913 -7.5069 -7.5069 -7.1907 -7.1907 -6.7699 -6.7699 -3.3002 -3.3002 -3.2044 -3.2044 -1.4067 -1.4067 -1.2875 -1.2875 -1.2627 -1.2627 -1.1984 -1.1984 -0.6002 -0.6002 1.8120 1.8120 4.0601 4.0601 4.5639 4.5639 5.2887 5.2887 6.2935 6.2935 6.4325 6.4325 6.8380 6.8380 6.9132 6.9132 7.0865 7.0865 7.3907 7.3907 7.5625 7.5625 7.8248 7.8248 7.8493 7.8493 7.9624 7.9624 8.1990 8.1990 8.2913 8.2913 8.6421 8.6421 8.9058 8.9058 12.2325 12.2325 13.7617 13.7617 14.3205 14.3205 14.5624 14.5624 14.7769 14.7769 15.4998 15.4998 15.7904 15.7904 15.9540 15.9540 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 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 ( 5814 PWs) bands (ev): -16.6674 -16.6674 -16.6297 -16.6297 -14.1281 -14.1281 -14.1248 -14.1248 -11.2677 -11.2677 -11.2394 -11.2394 -11.1224 -11.1224 -8.9631 -8.9631 -7.8142 -7.8142 -7.7801 -7.7801 -7.6914 -7.6914 -7.4449 -7.4449 -6.6608 -6.6608 -3.2555 -3.2555 -3.1785 -3.1785 -1.3703 -1.3703 -1.2169 -1.2169 -1.1984 -1.1984 -1.1528 -1.1528 -0.2947 -0.2947 2.2603 2.2603 3.6486 3.6486 4.0425 4.0425 4.5409 4.5409 6.0489 6.0489 6.5644 6.5644 6.9089 6.9089 6.9119 6.9119 7.3054 7.3054 7.5906 7.5906 7.5995 7.5995 7.6424 7.6424 7.6732 7.6732 7.7060 7.7060 8.0399 8.0399 8.0982 8.0982 8.7377 8.7377 9.5101 9.5101 12.9083 12.9083 14.1132 14.1132 14.5192 14.5192 14.7477 14.7477 14.8969 14.8969 15.3672 15.3672 15.6552 15.6552 15.9050 15.9050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5794 PWs) bands (ev): -16.6575 -16.6575 -16.6383 -16.6383 -14.1279 -14.1279 -14.1251 -14.1251 -11.2666 -11.2666 -11.2424 -11.2424 -11.1222 -11.1222 -8.9216 -8.9216 -7.9998 -7.9998 -7.7284 -7.7284 -7.7141 -7.7141 -7.2825 -7.2825 -6.7614 -6.7614 -3.2210 -3.2210 -3.1831 -3.1831 -1.3147 -1.3147 -1.2152 -1.2152 -1.1526 -1.1526 -1.1496 -1.1496 -0.0576 -0.0576 1.6951 1.6951 4.0053 4.0053 4.1591 4.1591 4.5989 4.5989 6.0365 6.0365 6.4200 6.4200 6.8741 6.8741 6.9254 6.9254 7.1285 7.1285 7.3348 7.3348 7.3411 7.3411 7.5924 7.5924 7.7460 7.7460 7.8509 7.8509 8.0032 8.0032 8.1260 8.1260 8.6219 8.6219 9.7172 9.7172 12.8062 12.8062 14.1611 14.1611 14.8220 14.8220 15.0489 15.0489 15.1506 15.1506 15.5518 15.5518 15.8743 15.8743 16.0433 16.0433 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 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 ( 5792 PWs) bands (ev): -16.6523 -16.6523 -16.6459 -16.6459 -14.1270 -14.1270 -14.1259 -14.1259 -11.2545 -11.2545 -11.2476 -11.2476 -11.1226 -11.1226 -8.9987 -8.9987 -8.1467 -8.1467 -7.6324 -7.6324 -7.4925 -7.4925 -7.0407 -7.0407 -6.9992 -6.9992 -3.2396 -3.2396 -3.2160 -3.2160 -1.3144 -1.3144 -1.2872 -1.2872 -1.1965 -1.1965 -1.1760 -1.1760 -0.2557 -0.2557 1.2159 1.2159 4.3190 4.3190 4.8258 4.8258 5.5713 5.5713 5.9881 5.9881 6.2392 6.2392 6.3736 6.3736 6.8438 6.8438 6.9506 6.9506 7.3835 7.3835 7.4301 7.4301 7.7093 7.7093 7.9521 7.9521 7.9698 7.9698 8.1559 8.1559 8.3649 8.3649 8.4688 8.4688 9.1682 9.1682 12.0219 12.0219 14.0511 14.0511 14.6716 14.6716 15.0314 15.0314 15.4336 15.4336 15.6099 15.6099 15.7549 15.7549 15.9994 15.9995 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 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 ( 5823 PWs) bands (ev): -16.6714 -16.6714 -16.6288 -16.6288 -14.1273 -14.1273 -14.1255 -14.1255 -11.2563 -11.2563 -11.2429 -11.2429 -11.1229 -11.1229 -9.0466 -9.0466 -8.0140 -8.0140 -7.6913 -7.6913 -7.5069 -7.5069 -7.1907 -7.1907 -6.7699 -6.7699 -3.3002 -3.3002 -3.2044 -3.2044 -1.4067 -1.4067 -1.2875 -1.2875 -1.2627 -1.2627 -1.1984 -1.1984 -0.6002 -0.6002 1.8120 1.8120 4.0601 4.0601 4.5639 4.5639 5.2887 5.2887 6.2935 6.2935 6.4325 6.4325 6.8380 6.8380 6.9132 6.9132 7.0865 7.0865 7.3907 7.3907 7.5625 7.5625 7.8248 7.8248 7.8493 7.8493 7.9624 7.9624 8.1990 8.1990 8.2913 8.2913 8.6421 8.6421 8.9058 8.9058 12.2325 12.2325 13.7617 13.7617 14.3205 14.3205 14.5624 14.5624 14.7769 14.7769 15.4998 15.4998 15.7904 15.7904 15.9540 15.9540 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 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 ( 5809 PWs) bands (ev): -16.6778 -16.6778 -16.6246 -16.6246 -14.1267 -14.1267 -14.1259 -14.1259 -11.2483 -11.2483 -11.2465 -11.2465 -11.1232 -11.1232 -9.0916 -9.0916 -7.9784 -7.9784 -7.7578 -7.7578 -7.4459 -7.4459 -7.0284 -7.0284 -6.8202 -6.8202 -3.3390 -3.3390 -3.2164 -3.2164 -1.4479 -1.4479 -1.3500 -1.3500 -1.3080 -1.3080 -1.2272 -1.2272 -0.8123 -0.8123 1.9378 1.9378 3.8723 3.8723 4.8438 4.8438 6.0605 6.0605 6.0905 6.0905 6.4671 6.4671 6.6740 6.6740 6.8837 6.8837 7.1878 7.1878 7.4234 7.4234 7.6491 7.6491 7.8238 7.8238 7.8610 7.8610 8.1142 8.1142 8.3247 8.3247 8.4392 8.4392 8.5345 8.5345 8.5934 8.5934 12.1066 12.1066 13.4703 13.4703 14.1691 14.1691 14.2409 14.2409 14.5391 14.5391 15.4719 15.4719 15.6764 15.6764 15.8515 15.8515 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 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 0.3464-0.7348 ( 5774 PWs) bands (ev): -16.6563 -16.6563 -16.6404 -16.6404 -14.1274 -14.1274 -14.1255 -14.1255 -11.2615 -11.2615 -11.2449 -11.2449 -11.1224 -11.1224 -8.9512 -8.9512 -8.0388 -8.0388 -7.7696 -7.7696 -7.6232 -7.6232 -7.1269 -7.1269 -6.8602 -6.8602 -3.2304 -3.2304 -3.1933 -3.1933 -1.3107 -1.3107 -1.2405 -1.2405 -1.1799 -1.1799 -1.1574 -1.1574 -0.1485 -0.1485 1.5298 1.5298 3.9152 3.9152 4.4030 4.4030 5.2290 5.2290 6.1677 6.1677 6.3064 6.3064 6.4371 6.4371 6.9189 6.9189 7.1261 7.1261 7.4013 7.4013 7.4524 7.4524 7.5511 7.5511 7.7948 7.7948 7.8638 7.8638 8.0055 8.0055 8.2996 8.2996 8.4964 8.4964 9.5279 9.5279 12.6069 12.6069 14.0074 14.0074 14.7768 14.7768 14.9529 14.9529 15.4587 15.4587 15.5025 15.5025 15.9146 15.9146 16.1057 16.1060 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 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 ( 5792 PWs) bands (ev): -16.6523 -16.6523 -16.6459 -16.6459 -14.1270 -14.1270 -14.1259 -14.1259 -11.2545 -11.2545 -11.2476 -11.2476 -11.1226 -11.1226 -8.9987 -8.9987 -8.1467 -8.1467 -7.6324 -7.6324 -7.4925 -7.4925 -7.0407 -7.0407 -6.9992 -6.9992 -3.2396 -3.2396 -3.2160 -3.2160 -1.3144 -1.3144 -1.2872 -1.2872 -1.1965 -1.1965 -1.1760 -1.1760 -0.2557 -0.2557 1.2159 1.2159 4.3190 4.3190 4.8258 4.8258 5.5713 5.5713 5.9881 5.9881 6.2392 6.2392 6.3736 6.3736 6.8438 6.8438 6.9506 6.9506 7.3835 7.3835 7.4301 7.4301 7.7093 7.7093 7.9521 7.9521 7.9698 7.9698 8.1559 8.1559 8.3649 8.3649 8.4688 8.4688 9.1682 9.1682 12.0219 12.0219 14.0511 14.0511 14.6716 14.6716 15.0314 15.0314 15.4336 15.4336 15.6099 15.6099 15.7549 15.7549 15.9994 15.9995 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 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 ( 5774 PWs) bands (ev): -16.6563 -16.6563 -16.6404 -16.6404 -14.1274 -14.1274 -14.1255 -14.1255 -11.2615 -11.2615 -11.2449 -11.2449 -11.1224 -11.1224 -8.9512 -8.9512 -8.0388 -8.0388 -7.7696 -7.7696 -7.6232 -7.6232 -7.1269 -7.1269 -6.8602 -6.8602 -3.2304 -3.2304 -3.1933 -3.1933 -1.3107 -1.3107 -1.2405 -1.2405 -1.1799 -1.1799 -1.1574 -1.1574 -0.1485 -0.1485 1.5298 1.5298 3.9152 3.9152 4.4030 4.4030 5.2290 5.2290 6.1677 6.1677 6.3064 6.3064 6.4371 6.4371 6.9189 6.9189 7.1261 7.1261 7.4013 7.4013 7.4524 7.4524 7.5511 7.5511 7.7948 7.7948 7.8638 7.8638 8.0055 8.0055 8.2996 8.2996 8.4964 8.4964 9.5279 9.5279 12.6069 12.6069 14.0074 14.0074 14.7768 14.7768 14.9529 14.9529 15.4587 15.4587 15.5025 15.5025 15.9146 15.9146 16.1056 16.1056 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 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 ( 5794 PWs) bands (ev): -16.6575 -16.6575 -16.6383 -16.6383 -14.1279 -14.1279 -14.1251 -14.1251 -11.2666 -11.2666 -11.2424 -11.2424 -11.1222 -11.1222 -8.9216 -8.9216 -7.9998 -7.9998 -7.7284 -7.7284 -7.7141 -7.7141 -7.2825 -7.2825 -6.7614 -6.7614 -3.2210 -3.2210 -3.1831 -3.1831 -1.3147 -1.3147 -1.2152 -1.2152 -1.1526 -1.1526 -1.1496 -1.1496 -0.0576 -0.0576 1.6951 1.6951 4.0053 4.0053 4.1591 4.1591 4.5989 4.5989 6.0365 6.0365 6.4200 6.4200 6.8741 6.8741 6.9254 6.9254 7.1285 7.1285 7.3348 7.3348 7.3411 7.3411 7.5924 7.5924 7.7460 7.7460 7.8509 7.8509 8.0032 8.0032 8.1260 8.1260 8.6219 8.6219 9.7172 9.7172 12.8062 12.8062 14.1611 14.1611 14.8220 14.8220 15.0489 15.0489 15.1506 15.1506 15.5518 15.5518 15.8743 15.8743 16.0433 16.0433 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 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 10.9979 ev ! total energy = -495.28948816 Ry Harris-Foulkes estimate = -495.28948816 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.75119704 Ry hartree contribution = 102.92820358 Ry xc contribution = -130.57404945 Ry ewald contribution = -363.89244526 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba2BiSbO6.save init_run : 2.20s CPU 2.40s WALL ( 1 calls) electrons : 89.78s CPU 93.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.59s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 75.94s CPU 76.92s WALL ( 12 calls) sum_band : 11.45s CPU 12.87s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.15s WALL ( 13 calls) newd : 2.19s CPU 3.82s WALL ( 13 calls) mix_rho : 0.10s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.20s WALL ( 475 calls) cegterg : 74.00s CPU 74.83s WALL ( 228 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.27s WALL ( 228 calls) addusdens : 1.57s CPU 2.93s WALL ( 12 calls) Called by *egterg: h_psi : 44.16s CPU 44.66s WALL ( 1295 calls) s_psi : 2.88s CPU 2.88s WALL ( 1295 calls) g_psi : 0.07s CPU 0.08s WALL ( 1048 calls) cdiaghg : 20.78s CPU 21.15s WALL ( 1276 calls) cegterg:over : 2.72s CPU 2.72s WALL ( 1048 calls) cegterg:upda : 2.36s CPU 2.34s WALL ( 1048 calls) cegterg:last : 0.65s CPU 0.65s WALL ( 228 calls) cdiaghg:chol : 1.14s CPU 1.27s WALL ( 1276 calls) cdiaghg:inve : 0.98s CPU 0.95s WALL ( 1276 calls) cdiaghg:para : 1.74s CPU 1.68s WALL ( 2552 calls) Called by h_psi: h_psi:vloc : 38.01s CPU 38.46s WALL ( 1295 calls) h_psi:vnl : 6.03s CPU 6.04s WALL ( 1295 calls) add_vuspsi : 3.18s CPU 3.16s WALL ( 1295 calls) General routines calbec : 3.78s CPU 3.83s WALL ( 1523 calls) fft : 0.42s CPU 0.40s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 40.30s CPU 40.71s WALL ( 289140 calls) interpolate : 0.12s CPU 0.11s WALL ( 100 calls) Parallel routines fft_scatter : 11.63s CPU 12.02s WALL ( 289627 calls) PWSCF : 1m36.87s CPU 1m42.56s WALL This run was terminated on: 13:59:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=