Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:58 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 61 35 10 1885 822 129 Max 62 36 11 1888 840 133 Sum 2209 1273 367 67889 29939 4693 bravais-lattice index = 14 lattice parameter (alat) = 9.9082 a.u. unit-cell volume = 687.8124 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 9.908205 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 67889 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29939 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 218, 48) NL pseudopotentials 0.21 Mb ( 109, 125) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.00 Mb ( 473) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 218, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 125, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 39.98292, renormalised to 40.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 12.7 secs total energy = -213.03280895 Ry Harris-Foulkes estimate = -214.07550092 Ry estimated scf accuracy < 1.42255346 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 4.3 total cpu time spent up to now is 19.9 secs total energy = -213.34901418 Ry Harris-Foulkes estimate = -214.14100827 Ry estimated scf accuracy < 1.65524924 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 3.3 total cpu time spent up to now is 24.8 secs total energy = -213.48242901 Ry Harris-Foulkes estimate = -213.54650729 Ry estimated scf accuracy < 0.11586367 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 4.4 total cpu time spent up to now is 32.4 secs total energy = -213.67681992 Ry Harris-Foulkes estimate = -213.76423564 Ry estimated scf accuracy < 0.25350393 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.3 total cpu time spent up to now is 36.2 secs total energy = -213.72422697 Ry Harris-Foulkes estimate = -213.68446886 Ry estimated scf accuracy < 0.09553778 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 40.0 secs total energy = -213.61383214 Ry Harris-Foulkes estimate = -213.72698142 Ry estimated scf accuracy < 0.16304244 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 4.2 total cpu time spent up to now is 47.5 secs total energy = -213.68454338 Ry Harris-Foulkes estimate = -213.73408824 Ry estimated scf accuracy < 0.14995035 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 3.1 total cpu time spent up to now is 52.3 secs total energy = -213.68212459 Ry Harris-Foulkes estimate = -213.69344179 Ry estimated scf accuracy < 0.03236004 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-05, avg # of iterations = 3.3 total cpu time spent up to now is 58.0 secs total energy = -213.69114402 Ry Harris-Foulkes estimate = -213.69127475 Ry estimated scf accuracy < 0.00059735 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 7.5 total cpu time spent up to now is 66.7 secs total energy = -213.69171729 Ry Harris-Foulkes estimate = -213.69171828 Ry estimated scf accuracy < 0.00005394 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.7 total cpu time spent up to now is 71.7 secs total energy = -213.69176944 Ry Harris-Foulkes estimate = -213.69172797 Ry estimated scf accuracy < 0.00005519 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.9 total cpu time spent up to now is 78.0 secs total energy = -213.69174485 Ry Harris-Foulkes estimate = -213.69179399 Ry estimated scf accuracy < 0.00027499 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.0 total cpu time spent up to now is 82.8 secs total energy = -213.69171691 Ry Harris-Foulkes estimate = -213.69174911 Ry estimated scf accuracy < 0.00014680 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.2 total cpu time spent up to now is 87.8 secs total energy = -213.69169557 Ry Harris-Foulkes estimate = -213.69172332 Ry estimated scf accuracy < 0.00005867 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 4.0 total cpu time spent up to now is 93.7 secs total energy = -213.69171549 Ry Harris-Foulkes estimate = -213.69171559 Ry estimated scf accuracy < 0.00000303 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-09, avg # of iterations = 4.8 total cpu time spent up to now is 99.4 secs total energy = -213.69171554 Ry Harris-Foulkes estimate = -213.69171632 Ry estimated scf accuracy < 0.00000355 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-09, avg # of iterations = 1.1 total cpu time spent up to now is 103.4 secs total energy = -213.69171519 Ry Harris-Foulkes estimate = -213.69171562 Ry estimated scf accuracy < 0.00000188 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 107.5 secs total energy = -213.69171544 Ry Harris-Foulkes estimate = -213.69171529 Ry estimated scf accuracy < 0.00000086 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 111.4 secs total energy = -213.69171564 Ry Harris-Foulkes estimate = -213.69171548 Ry estimated scf accuracy < 0.00000110 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 115.2 secs total energy = -213.69171559 Ry Harris-Foulkes estimate = -213.69171566 Ry estimated scf accuracy < 0.00000144 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 119.1 secs total energy = -213.69171556 Ry Harris-Foulkes estimate = -213.69171559 Ry estimated scf accuracy < 0.00000130 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 123.0 secs total energy = -213.69171540 Ry Harris-Foulkes estimate = -213.69171557 Ry estimated scf accuracy < 0.00000123 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 126.9 secs total energy = -213.69171522 Ry Harris-Foulkes estimate = -213.69171541 Ry estimated scf accuracy < 0.00000084 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.7 total cpu time spent up to now is 131.4 secs total energy = -213.69171514 Ry Harris-Foulkes estimate = -213.69171528 Ry estimated scf accuracy < 0.00000028 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-10, avg # of iterations = 3.9 total cpu time spent up to now is 137.8 secs total energy = -213.69171524 Ry Harris-Foulkes estimate = -213.69171526 Ry estimated scf accuracy < 0.00000005 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.5 total cpu time spent up to now is 143.6 secs total energy = -213.69171525 Ry Harris-Foulkes estimate = -213.69171525 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 3.4 total cpu time spent up to now is 149.3 secs total energy = -213.69171524 Ry Harris-Foulkes estimate = -213.69171525 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 1.8 total cpu time spent up to now is 153.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -21.3564 -21.3564 -18.4000 -18.4000 -14.0081 -14.0081 -13.9892 -13.9892 -13.9892 -13.9892 -7.8770 -7.8770 -5.8308 -5.8308 -5.8308 -5.8308 -4.0225 -4.0225 -1.1686 -1.1686 -1.1226 -1.1226 -1.1226 -1.1226 1.2996 1.2996 1.2996 1.2996 2.7341 2.7341 2.7888 2.7888 2.7888 2.7888 4.5400 4.5400 4.5589 4.5589 4.5589 4.5589 9.0469 9.0469 10.7745 10.7745 10.7745 10.7745 10.8522 10.8522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3737 PWs) bands (ev): -21.3512 -21.3512 -18.3999 -18.3999 -14.0275 -14.0275 -14.0002 -14.0002 -13.9908 -13.9908 -7.8873 -7.8873 -5.8671 -5.8671 -5.8436 -5.8435 -3.8241 -3.8241 -1.1550 -1.1550 -1.0915 -1.0915 -1.0693 -1.0688 1.3951 1.3951 1.4046 1.4066 2.4498 2.4498 2.6980 2.6980 2.7311 2.7318 4.3783 4.3783 4.3909 4.3911 4.5559 4.5559 9.4033 9.4033 10.7589 10.7589 10.9174 10.9385 10.9872 10.9872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3753 PWs) bands (ev): -21.3407 -21.3407 -18.3996 -18.3996 -14.0824 -14.0824 -14.0053 -14.0053 -13.9940 -13.9940 -7.9070 -7.9070 -5.9264 -5.9264 -5.8690 -5.8689 -3.4036 -3.4036 -1.1738 -1.1738 -0.9750 -0.9750 -0.9524 -0.9519 1.6363 1.6363 1.6692 1.6721 1.8234 1.8234 2.5147 2.5147 2.5437 2.5454 4.0696 4.0696 4.0825 4.0827 4.5615 4.5615 9.8235 9.8235 11.2153 11.2153 11.2208 11.2633 11.3136 11.3136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3750 PWs) bands (ev): -21.3354 -21.3354 -18.3995 -18.3995 -14.1104 -14.1104 -14.0071 -14.0071 -13.9956 -13.9956 -7.9165 -7.9165 -5.9514 -5.9514 -5.8817 -5.8817 -3.1713 -3.1713 -1.1877 -1.1877 -0.9096 -0.9096 -0.8883 -0.8883 1.5020 1.5020 1.8296 1.8296 1.8845 1.8845 2.3388 2.3388 2.3559 2.3559 3.9305 3.9305 3.9443 3.9443 4.5643 4.5643 9.8044 9.8044 11.4168 11.4168 11.4675 11.4675 11.7462 11.7462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3737 PWs) bands (ev): -21.3512 -21.3512 -18.3999 -18.3999 -14.0275 -14.0275 -14.0002 -14.0002 -13.9908 -13.9908 -7.8873 -7.8873 -5.8671 -5.8671 -5.8436 -5.8435 -3.8241 -3.8241 -1.1550 -1.1550 -1.0915 -1.0915 -1.0693 -1.0688 1.3951 1.3951 1.4046 1.4066 2.4498 2.4498 2.6980 2.6980 2.7311 2.7318 4.3783 4.3783 4.3909 4.3911 4.5559 4.5559 9.4033 9.4033 10.7589 10.7589 10.9174 10.9385 10.9872 10.9872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3731 PWs) bands (ev): -21.3497 -21.3497 -18.3985 -18.3985 -14.0332 -14.0332 -14.0048 -14.0048 -13.9948 -13.9948 -7.8867 -7.8867 -5.8754 -5.8754 -5.8340 -5.8340 -3.7754 -3.7754 -1.2506 -1.2506 -1.0287 -1.0287 -1.0042 -1.0042 1.3961 1.3961 1.4430 1.4430 2.4053 2.4053 2.6578 2.6578 2.6964 2.6964 4.3987 4.3987 4.4157 4.4157 4.4203 4.4203 9.4763 9.4763 10.8071 10.8071 10.9514 10.9514 11.0157 11.0157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3740 PWs) bands (ev): -21.3415 -21.3415 -18.3956 -18.3956 -14.0877 -14.0809 -14.0137 -14.0066 -13.9983 -13.9978 -7.9009 -7.8903 -5.9091 -5.8947 -5.8506 -5.8498 -3.4533 -3.4521 -1.3214 -1.3192 -0.9122 -0.9105 -0.8910 -0.8899 1.5693 1.5698 1.5924 1.5952 1.9491 1.9527 2.5223 2.5241 2.5759 2.5770 4.1111 4.1126 4.1886 4.1897 4.4304 4.4320 9.7939 9.8059 11.0180 11.0776 11.1777 11.1787 11.2559 11.2606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3730 PWs) bands (ev): -21.3347 -21.3347 -18.3939 -18.3939 -14.1314 -14.1233 -14.0157 -14.0064 -13.9994 -13.9993 -7.9152 -7.8944 -5.9374 -5.9115 -5.8681 -5.8671 -3.1464 -3.1437 -1.3511 -1.3428 -0.8462 -0.8441 -0.8180 -0.8156 1.4643 1.4678 1.8157 1.8196 1.9061 1.9119 2.3487 2.3496 2.3730 2.3737 3.9285 3.9304 3.9435 3.9443 4.4449 4.4469 9.8268 9.8471 11.2847 11.3073 11.3467 11.4219 11.4832 11.4864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3736 PWs) bands (ev): -21.3362 -21.3362 -18.3954 -18.3954 -14.1213 -14.1118 -14.0156 -14.0029 -13.9989 -13.9971 -7.9159 -7.8950 -5.9396 -5.9190 -5.8661 -5.8598 -3.2159 -3.2127 -1.3048 -1.2971 -0.9175 -0.9162 -0.8178 -0.8162 1.5213 1.5261 1.7756 1.7798 1.8660 1.8719 2.3659 2.3700 2.4673 2.4685 3.9128 3.9153 4.0254 4.0278 4.4529 4.4554 9.8349 9.8578 11.2139 11.2379 11.4139 11.4428 11.5663 11.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3733 PWs) bands (ev): -21.3444 -21.3444 -18.3984 -18.3984 -14.0693 -14.0591 -14.0126 -13.9999 -13.9948 -13.9931 -7.9021 -7.8914 -5.9087 -5.8990 -5.8516 -5.8476 -3.5666 -3.5650 -1.2195 -1.2194 -1.0374 -1.0370 -0.9286 -0.9252 1.5096 1.5103 1.5630 1.5654 2.0742 2.0742 2.5790 2.5833 2.6506 2.6518 4.1400 4.1406 4.2759 4.2786 4.4818 4.4844 9.7358 9.7476 10.9331 10.9566 11.0687 11.0867 11.1837 11.1938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3753 PWs) bands (ev): -21.3407 -21.3407 -18.3996 -18.3996 -14.0824 -14.0824 -14.0053 -14.0053 -13.9940 -13.9940 -7.9070 -7.9070 -5.9264 -5.9264 -5.8690 -5.8689 -3.4036 -3.4036 -1.1738 -1.1738 -0.9750 -0.9750 -0.9524 -0.9519 1.6363 1.6363 1.6692 1.6721 1.8234 1.8234 2.5147 2.5147 2.5437 2.5454 4.0696 4.0696 4.0825 4.0827 4.5615 4.5615 9.8235 9.8235 11.2153 11.2153 11.2208 11.2633 11.3136 11.3136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3740 PWs) bands (ev): -21.3415 -21.3415 -18.3956 -18.3956 -14.0877 -14.0809 -14.0137 -14.0066 -13.9983 -13.9978 -7.9009 -7.8903 -5.9091 -5.8947 -5.8506 -5.8498 -3.4533 -3.4521 -1.3214 -1.3192 -0.9122 -0.9105 -0.8910 -0.8899 1.5693 1.5698 1.5924 1.5952 1.9491 1.9527 2.5223 2.5241 2.5759 2.5770 4.1111 4.1126 4.1886 4.1897 4.4304 4.4320 9.7938 9.8059 11.0180 11.0776 11.1777 11.1787 11.2559 11.2606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3711 PWs) bands (ev): -21.3378 -21.3378 -18.3873 -18.3873 -14.1206 -14.1206 -14.0187 -14.0187 -14.0058 -14.0058 -7.8826 -7.8826 -5.8738 -5.8738 -5.8355 -5.8355 -3.3129 -3.3129 -1.5009 -1.5009 -0.7846 -0.7846 -0.7675 -0.7675 1.5437 1.5437 1.6203 1.6203 1.8783 1.8783 2.4315 2.4315 2.4841 2.4841 4.0844 4.0844 4.2206 4.2206 4.2299 4.2299 9.8339 9.8339 10.9233 10.9233 11.2840 11.2840 11.3388 11.3388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3745 PWs) bands (ev): -21.3333 -21.3333 -18.3829 -18.3829 -14.1625 -14.1567 -14.0235 -14.0165 -14.0073 -14.0072 -7.8918 -7.8714 -5.8825 -5.8600 -5.8427 -5.8379 -3.0840 -3.0833 -1.5930 -1.5876 -0.7268 -0.7246 -0.7061 -0.7043 1.4168 1.4173 1.7706 1.7715 1.8850 1.8873 2.3244 2.3319 2.3782 2.3786 3.9264 3.9297 4.0507 4.0527 4.2375 4.2409 9.9175 9.9339 10.7821 10.8030 11.3420 11.4193 11.4700 11.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3765 PWs) bands (ev): -21.3325 -21.3325 -18.3870 -18.3869 -14.1622 -14.1531 -14.0211 -14.0090 -14.0040 -14.0032 -7.9083 -7.8775 -5.9185 -5.8924 -5.8530 -5.8386 -3.0340 -3.0313 -1.5115 -1.5020 -0.7972 -0.7954 -0.7288 -0.7252 1.3678 1.3686 1.8509 1.8536 2.0969 2.1029 2.1549 2.1736 2.3693 2.3705 3.8592 3.8630 3.9357 3.9398 4.3023 4.3068 9.8804 9.9074 11.0146 11.0514 11.3225 11.4649 11.5532 11.5682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3736 PWs) bands (ev): -21.3362 -21.3362 -18.3954 -18.3954 -14.1213 -14.1118 -14.0156 -14.0029 -13.9989 -13.9971 -7.9159 -7.8950 -5.9396 -5.9190 -5.8661 -5.8598 -3.2159 -3.2127 -1.3048 -1.2971 -0.9175 -0.9162 -0.8178 -0.8162 1.5213 1.5261 1.7756 1.7798 1.8660 1.8719 2.3659 2.3700 2.4673 2.4685 3.9128 3.9153 4.0254 4.0278 4.4529 4.4554 9.8349 9.8578 11.2139 11.2379 11.4139 11.4428 11.5663 11.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3750 PWs) bands (ev): -21.3354 -21.3354 -18.3995 -18.3995 -14.1104 -14.1104 -14.0071 -14.0071 -13.9956 -13.9956 -7.9165 -7.9165 -5.9514 -5.9514 -5.8817 -5.8817 -3.1713 -3.1713 -1.1877 -1.1877 -0.9096 -0.9096 -0.8883 -0.8883 1.5020 1.5020 1.8296 1.8296 1.8845 1.8845 2.3388 2.3388 2.3559 2.3559 3.9305 3.9305 3.9443 3.9443 4.5643 4.5643 9.8044 9.8044 11.4168 11.4168 11.4675 11.4675 11.7462 11.7462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3730 PWs) bands (ev): -21.3347 -21.3347 -18.3939 -18.3939 -14.1314 -14.1233 -14.0157 -14.0064 -13.9994 -13.9993 -7.9152 -7.8944 -5.9374 -5.9115 -5.8681 -5.8671 -3.1464 -3.1437 -1.3511 -1.3428 -0.8462 -0.8441 -0.8180 -0.8156 1.4643 1.4678 1.8157 1.8196 1.9061 1.9119 2.3487 2.3496 2.3730 2.3737 3.9285 3.9304 3.9435 3.9443 4.4449 4.4469 9.8268 9.8471 11.2847 11.3073 11.3467 11.4219 11.4832 11.4864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3745 PWs) bands (ev): -21.3333 -21.3333 -18.3829 -18.3829 -14.1625 -14.1567 -14.0235 -14.0165 -14.0073 -14.0072 -7.8918 -7.8714 -5.8825 -5.8600 -5.8427 -5.8379 -3.0840 -3.0833 -1.5930 -1.5876 -0.7268 -0.7246 -0.7061 -0.7043 1.4168 1.4173 1.7706 1.7715 1.8850 1.8873 2.3244 2.3319 2.3782 2.3786 3.9264 3.9297 4.0507 4.0527 4.2375 4.2409 9.9175 9.9339 10.7821 10.8030 11.3420 11.4193 11.4700 11.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3740 PWs) bands (ev): -21.3327 -21.3327 -18.3774 -18.3774 -14.1750 -14.1750 -14.0249 -14.0249 -14.0114 -14.0114 -7.8702 -7.8702 -5.8383 -5.8383 -5.8338 -5.8338 -3.0475 -3.0475 -1.6980 -1.6980 -0.6658 -0.6658 -0.6472 -0.6472 1.4003 1.4003 1.7558 1.7558 1.8175 1.8175 2.3075 2.3075 2.3698 2.3698 3.9016 3.9016 4.1610 4.1610 4.1679 4.1679 10.0106 10.0106 10.5117 10.5117 11.4564 11.4564 11.5144 11.5144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3740 PWs) bands (ev): -21.3415 -21.3415 -18.3956 -18.3956 -14.0877 -14.0809 -14.0137 -14.0066 -13.9983 -13.9978 -7.9009 -7.8903 -5.9091 -5.8947 -5.8506 -5.8498 -3.4533 -3.4521 -1.3214 -1.3192 -0.9122 -0.9105 -0.8910 -0.8899 1.5693 1.5698 1.5924 1.5952 1.9491 1.9527 2.5223 2.5241 2.5759 2.5770 4.1111 4.1126 4.1886 4.1897 4.4304 4.4320 9.7938 9.8059 11.0180 11.0776 11.1777 11.1787 11.2559 11.2606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 3733 PWs) bands (ev): -21.3444 -21.3444 -18.3984 -18.3984 -14.0693 -14.0591 -14.0126 -13.9999 -13.9948 -13.9931 -7.9021 -7.8914 -5.9087 -5.8990 -5.8516 -5.8476 -3.5666 -3.5650 -1.2196 -1.2194 -1.0374 -1.0370 -0.9286 -0.9252 1.5096 1.5103 1.5630 1.5654 2.0742 2.0742 2.5790 2.5833 2.6506 2.6518 4.1400 4.1406 4.2759 4.2786 4.4818 4.4844 9.7358 9.7476 10.9331 10.9566 11.0687 11.0867 11.1837 11.1938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3736 PWs) bands (ev): -21.3355 -21.3355 -18.3899 -18.3899 -14.1364 -14.1276 -14.0211 -14.0082 -14.0033 -14.0003 -7.9051 -7.8822 -5.9120 -5.8935 -5.8583 -5.8383 -3.1921 -3.1896 -1.4430 -1.4357 -0.8456 -0.8305 -0.7671 -0.7551 1.4890 1.4913 1.7449 1.7474 1.8881 1.8911 2.3575 2.3666 2.4596 2.4650 3.9246 3.9297 4.0950 4.1004 4.3041 4.3083 9.8616 9.8835 11.0918 11.1332 11.2338 11.3050 11.4393 11.4631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3754 PWs) bands (ev): -21.3325 -21.3325 -18.3869 -18.3869 -14.1620 -14.1529 -14.0236 -14.0095 -14.0046 -13.9998 -7.9081 -7.8777 -5.9160 -5.8878 -5.8697 -5.8290 -3.0339 -3.0316 -1.5124 -1.5025 -0.8101 -0.7950 -0.7245 -0.7129 1.3679 1.3689 1.8588 1.8618 2.0442 2.0474 2.2100 2.2209 2.3574 2.3598 3.8607 3.8706 3.9627 3.9717 4.2721 4.2765 9.8856 9.9089 11.0069 11.0793 11.3196 11.4009 11.5668 11.6378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3730 PWs) bands (ev): -21.3347 -21.3347 -18.3939 -18.3939 -14.1314 -14.1233 -14.0157 -14.0064 -13.9994 -13.9993 -7.9152 -7.8944 -5.9374 -5.9115 -5.8681 -5.8671 -3.1464 -3.1437 -1.3511 -1.3428 -0.8462 -0.8441 -0.8180 -0.8156 1.4643 1.4678 1.8157 1.8196 1.9061 1.9119 2.3487 2.3496 2.3730 2.3737 3.9285 3.9304 3.9435 3.9443 4.4449 4.4469 9.8268 9.8471 11.2847 11.3073 11.3467 11.4219 11.4832 11.4864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3736 PWs) bands (ev): -21.3362 -21.3362 -18.3954 -18.3954 -14.1213 -14.1118 -14.0156 -14.0029 -13.9989 -13.9971 -7.9159 -7.8950 -5.9396 -5.9190 -5.8661 -5.8598 -3.2159 -3.2127 -1.3048 -1.2971 -0.9175 -0.9162 -0.8178 -0.8162 1.5213 1.5261 1.7756 1.7798 1.8660 1.8719 2.3659 2.3700 2.4673 2.4685 3.9128 3.9153 4.0254 4.0278 4.4529 4.4554 9.8349 9.8578 11.2139 11.2379 11.4139 11.4428 11.5663 11.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3736 PWs) bands (ev): -21.3355 -21.3355 -18.3899 -18.3899 -14.1364 -14.1276 -14.0211 -14.0082 -14.0033 -14.0003 -7.9051 -7.8822 -5.9120 -5.8935 -5.8583 -5.8383 -3.1921 -3.1896 -1.4430 -1.4357 -0.8456 -0.8305 -0.7671 -0.7551 1.4890 1.4913 1.7449 1.7474 1.8881 1.8911 2.3575 2.3666 2.4596 2.4650 3.9246 3.9297 4.0950 4.1004 4.3041 4.3083 9.8616 9.8835 11.0918 11.1332 11.2338 11.3050 11.4393 11.4631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3745 PWs) bands (ev): -21.3333 -21.3333 -18.3829 -18.3829 -14.1625 -14.1567 -14.0235 -14.0165 -14.0073 -14.0072 -7.8918 -7.8714 -5.8825 -5.8600 -5.8427 -5.8379 -3.0840 -3.0833 -1.5930 -1.5876 -0.7268 -0.7246 -0.7061 -0.7043 1.4168 1.4173 1.7706 1.7715 1.8850 1.8873 2.3244 2.3319 2.3782 2.3786 3.9264 3.9297 4.0507 4.0527 4.2375 4.2409 9.9175 9.9339 10.7821 10.8030 11.3420 11.4193 11.4700 11.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3760 PWs) bands (ev): -21.3319 -21.3319 -18.3814 -18.3814 -14.1773 -14.1702 -14.0273 -14.0159 -14.0065 -14.0042 -7.8956 -7.8674 -5.8819 -5.8693 -5.8619 -5.8107 -2.9922 -2.9918 -1.6332 -1.6258 -0.7468 -0.7396 -0.6673 -0.6647 1.3506 1.3506 1.8415 1.8434 1.9749 1.9758 2.2328 2.2491 2.3529 2.3549 3.8777 3.8865 4.0878 4.0967 4.0997 4.1014 9.9753 9.9879 10.7015 10.7599 11.3700 11.4200 11.5710 11.6006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3754 PWs) bands (ev): -21.3325 -21.3325 -18.3869 -18.3869 -14.1620 -14.1529 -14.0236 -14.0095 -14.0046 -13.9998 -7.9081 -7.8777 -5.9160 -5.8878 -5.8697 -5.8290 -3.0339 -3.0316 -1.5124 -1.5025 -0.8101 -0.7950 -0.7245 -0.7129 1.3679 1.3689 1.8588 1.8618 2.0442 2.0474 2.2100 2.2209 2.3574 2.3598 3.8607 3.8706 3.9627 3.9717 4.2721 4.2765 9.8856 9.9089 11.0069 11.0793 11.3196 11.4009 11.5668 11.6378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3765 PWs) bands (ev): -21.3325 -21.3325 -18.3870 -18.3869 -14.1622 -14.1531 -14.0211 -14.0090 -14.0040 -14.0032 -7.9083 -7.8775 -5.9185 -5.8924 -5.8530 -5.8386 -3.0340 -3.0313 -1.5115 -1.5020 -0.7972 -0.7954 -0.7288 -0.7252 1.3678 1.3686 1.8509 1.8536 2.0969 2.1029 2.1549 2.1736 2.3693 2.3705 3.8592 3.8630 3.9357 3.9398 4.3023 4.3068 9.8804 9.9074 11.0146 11.0514 11.3225 11.4649 11.5532 11.5682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3754 PWs) bands (ev): -21.3325 -21.3325 -18.3869 -18.3869 -14.1620 -14.1529 -14.0236 -14.0095 -14.0046 -13.9998 -7.9081 -7.8777 -5.9160 -5.8878 -5.8697 -5.8290 -3.0339 -3.0316 -1.5124 -1.5025 -0.8101 -0.7950 -0.7245 -0.7129 1.3679 1.3689 1.8588 1.8618 2.0442 2.0474 2.2100 2.2209 2.3574 2.3598 3.8607 3.8706 3.9627 3.9717 4.2721 4.2765 9.8856 9.9089 11.0069 11.0793 11.3196 11.4009 11.5668 11.6378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6288 ev ! total energy = -213.69171524 Ry Harris-Foulkes estimate = -213.69171524 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.26219067 Ry hartree contribution = 68.68312096 Ry xc contribution = -55.85270965 Ry ewald contribution = -131.25993588 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file BaSO4.save init_run : 3.91s CPU 2.08s WALL ( 1 calls) electrons : 284.20s CPU 148.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 1.42s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 235.66s CPU 122.66s WALL ( 28 calls) sum_band : 41.28s CPU 22.09s WALL ( 28 calls) v_of_rho : 0.33s CPU 0.16s WALL ( 29 calls) v_h : 0.04s CPU 0.01s WALL ( 29 calls) v_xc : 0.29s CPU 0.15s WALL ( 29 calls) newd : 6.50s CPU 3.80s WALL ( 29 calls) mix_rho : 0.27s CPU 0.14s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.30s WALL ( 1824 calls) cegterg : 229.80s CPU 119.71s WALL ( 896 calls) Called by sum_band: sum_band:bec : 7.57s CPU 3.86s WALL ( 896 calls) addusdens : 3.43s CPU 2.26s WALL ( 28 calls) Called by *egterg: h_psi : 150.05s CPU 78.81s WALL ( 3700 calls) s_psi : 6.74s CPU 3.52s WALL ( 3700 calls) g_psi : 0.16s CPU 0.09s WALL ( 2772 calls) cdiaghg : 59.36s CPU 30.27s WALL ( 3668 calls) cegterg:over : 5.43s CPU 2.81s WALL ( 2772 calls) cegterg:upda : 4.34s CPU 2.23s WALL ( 2772 calls) cegterg:last : 1.35s CPU 0.77s WALL ( 896 calls) cdiaghg:chol : 3.35s CPU 1.67s WALL ( 3668 calls) cdiaghg:inve : 1.85s CPU 0.98s WALL ( 3668 calls) cdiaghg:para : 3.04s CPU 1.59s WALL ( 7336 calls) Called by h_psi: h_psi:vloc : 133.73s CPU 70.47s WALL ( 3700 calls) h_psi:vnl : 16.12s CPU 8.22s WALL ( 3700 calls) add_vuspsi : 8.92s CPU 4.59s WALL ( 3700 calls) General routines calbec : 9.58s CPU 4.85s WALL ( 4596 calls) fft : 1.26s CPU 0.65s WALL ( 883 calls) ffts : 0.13s CPU 0.07s WALL ( 228 calls) fftw : 150.46s CPU 79.35s WALL ( 532056 calls) interpolate : 0.31s CPU 0.16s WALL ( 228 calls) Parallel routines fft_scatter : 66.95s CPU 35.10s WALL ( 533167 calls) PWSCF : 4m52.08s CPU 2m35.74s WALL This run was terminated on: 14:57:34 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=