Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:50:50 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 32 23 7 1016 631 99 Max 33 24 8 1021 646 103 Sum 1159 847 253 36629 23003 3621 bravais-lattice index = 14 lattice parameter (alat) = 8.3696 a.u. unit-cell volume = 581.9158 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 8.369596 celldm(2)= 1.000000 celldm(3)= 1.146083 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 1.146083 ) 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 0.872537 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ga 13.00 69.72300 Ga( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1745075), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3490150), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1745075), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3490150), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1745075), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3490150), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1745075), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3490150), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1745075), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3490150), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1745075), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3490150), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1745075), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3490150), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1745075), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3490150), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 36629 G-vectors FFT dimensions: ( 45, 45, 48) Smooth grid: 23003 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 160, 44) NL pseudopotentials 0.13 Mb ( 80, 103) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1018) G-vector shells 0.00 Mb ( 475) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 160, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 103, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.97754, renormalised to 36.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 31.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 4.5 total cpu time spent up to now is 6.8 secs total energy = -404.90635128 Ry Harris-Foulkes estimate = -404.92554876 Ry estimated scf accuracy < 0.04303881 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.3 total cpu time spent up to now is 8.7 secs total energy = -404.91387320 Ry Harris-Foulkes estimate = -404.92030044 Ry estimated scf accuracy < 0.01158018 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 3.7 total cpu time spent up to now is 10.8 secs total energy = -404.91632130 Ry Harris-Foulkes estimate = -404.91675083 Ry estimated scf accuracy < 0.00136221 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-06, avg # of iterations = 4.5 total cpu time spent up to now is 12.7 secs total energy = -404.91650312 Ry Harris-Foulkes estimate = -404.91688418 Ry estimated scf accuracy < 0.00095054 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 2.2 total cpu time spent up to now is 14.3 secs total energy = -404.91665167 Ry Harris-Foulkes estimate = -404.91665289 Ry estimated scf accuracy < 0.00000505 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.3 total cpu time spent up to now is 16.4 secs total energy = -404.91665518 Ry Harris-Foulkes estimate = -404.91665532 Ry estimated scf accuracy < 0.00000047 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 2.9 total cpu time spent up to now is 18.2 secs total energy = -404.91665529 Ry Harris-Foulkes estimate = -404.91665533 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 2.9 total cpu time spent up to now is 19.8 secs total energy = -404.91665531 Ry Harris-Foulkes estimate = -404.91665531 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 2.1 total cpu time spent up to now is 21.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2895 PWs) bands (ev): -19.5562 -19.5562 -6.3644 -6.3644 -6.3471 -6.3471 -6.3209 -6.3209 -6.2868 -6.2868 -6.1481 -6.1481 -5.9372 -5.9372 -5.8944 -5.8944 -5.8642 -5.8642 -5.7771 -5.7771 -5.7713 -5.7713 -5.7662 -5.7662 -4.1495 -4.1495 -4.0100 -4.0100 -0.1824 -0.1824 7.8815 7.8815 8.3168 8.3168 8.3887 8.3887 8.4473 8.4473 8.8630 8.8630 12.4117 12.4118 12.4123 12.4123 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 0.0980 0.0980 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1745 ( 2882 PWs) bands (ev): -19.5548 -19.5548 -6.3645 -6.3645 -6.3489 -6.3489 -6.3211 -6.3211 -6.2858 -6.2858 -6.1660 -6.1660 -5.9372 -5.9372 -5.8940 -5.8940 -5.8557 -5.8557 -5.7776 -5.7776 -5.7766 -5.7766 -5.7686 -5.7686 -4.2181 -4.2181 -4.0049 -4.0049 0.0745 0.0745 6.6201 6.6201 8.4895 8.4895 8.5705 8.5705 8.9745 8.9745 9.6423 9.6423 11.1098 11.1098 11.1762 11.1762 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 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 0.3490 ( 2846 PWs) bands (ev): -19.5526 -19.5526 -6.3648 -6.3648 -6.3524 -6.3524 -6.3213 -6.3213 -6.2843 -6.2843 -6.1950 -6.1950 -5.9371 -5.9371 -5.8933 -5.8933 -5.8421 -5.8421 -5.7882 -5.7882 -5.7759 -5.7759 -5.7726 -5.7726 -4.3158 -4.3158 -3.9968 -3.9968 0.5286 0.5286 5.5532 5.5532 8.8831 8.8831 8.9999 8.9999 9.1920 9.1920 10.4387 10.4387 10.5015 10.5015 10.8862 10.8862 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 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 0.1650-0.0000 ( 2875 PWs) bands (ev): -19.5499 -19.5499 -6.3744 -6.3744 -6.3502 -6.3502 -6.3209 -6.3209 -6.2984 -6.2984 -6.1702 -6.1702 -5.9557 -5.9557 -5.8685 -5.8685 -5.8591 -5.8591 -5.7974 -5.7974 -5.7726 -5.7726 -5.7275 -5.7275 -4.1651 -4.1651 -4.0708 -4.0708 0.0566 0.0566 6.5994 6.5994 7.7683 7.7683 8.2378 8.2378 8.7245 8.7245 10.3913 10.3913 11.3510 11.3510 11.9966 11.9966 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 0.9730 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1745 ( 2863 PWs) bands (ev): -19.5486 -19.5486 -6.3739 -6.3739 -6.3516 -6.3516 -6.3215 -6.3215 -6.2995 -6.2995 -6.1838 -6.1838 -5.9532 -5.9532 -5.8641 -5.8641 -5.8573 -5.8573 -5.7977 -5.7977 -5.7723 -5.7723 -5.7342 -5.7342 -4.2247 -4.2247 -4.0651 -4.0651 0.2719 0.2719 6.6200 6.6200 6.8662 6.8662 8.2738 8.2738 9.4541 9.4541 10.5708 10.5708 10.8463 10.8463 11.1437 11.1437 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 0.7189 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3490 ( 2856 PWs) bands (ev): -19.5465 -19.5465 -6.3727 -6.3727 -6.3546 -6.3546 -6.3221 -6.3221 -6.3016 -6.3016 -6.2056 -6.2056 -5.9504 -5.9504 -5.8607 -5.8607 -5.8507 -5.8507 -5.7974 -5.7974 -5.7720 -5.7720 -5.7458 -5.7458 -4.3128 -4.3128 -4.0543 -4.0543 0.6428 0.6428 5.8530 5.8530 6.8950 6.8950 8.3119 8.3119 9.8173 9.8173 10.1497 10.1497 10.9541 10.9541 11.1374 11.1374 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 0.1345 0.1345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2871 PWs) bands (ev): -19.5358 -19.5358 -6.3939 -6.3939 -6.3638 -6.3638 -6.3321 -6.3321 -6.3098 -6.3098 -6.2218 -6.2218 -5.9639 -5.9639 -5.8800 -5.8800 -5.8305 -5.8305 -5.7953 -5.7953 -5.7497 -5.7497 -5.6972 -5.6972 -4.2758 -4.2758 -4.1092 -4.1092 0.7158 0.7158 4.8015 4.8015 7.5807 7.5807 7.9482 7.9482 8.8602 8.8602 10.4865 10.4865 11.4704 11.4704 11.6890 11.6895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1745 ( 2858 PWs) bands (ev): -19.5347 -19.5347 -6.3925 -6.3925 -6.3649 -6.3649 -6.3322 -6.3322 -6.3137 -6.3137 -6.2280 -6.2280 -5.9593 -5.9593 -5.8781 -5.8781 -5.8275 -5.8275 -5.7947 -5.7947 -5.7494 -5.7494 -5.7035 -5.7035 -4.2882 -4.2882 -4.1315 -4.1315 0.8227 0.8227 4.8360 4.8360 7.2226 7.2226 7.7867 7.7867 8.9210 8.9210 10.3412 10.3412 11.2889 11.2889 11.6760 11.6760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3490 ( 2861 PWs) bands (ev): -19.5328 -19.5328 -6.3896 -6.3896 -6.3675 -6.3675 -6.3314 -6.3314 -6.3208 -6.3208 -6.2382 -6.2382 -5.9525 -5.9525 -5.8756 -5.8756 -5.8219 -5.8219 -5.7933 -5.7933 -5.7495 -5.7495 -5.7147 -5.7147 -4.3268 -4.3268 -4.1435 -4.1435 0.9840 0.9840 4.9783 4.9783 6.6522 6.6522 7.5498 7.5498 8.8867 8.8867 10.1275 10.1275 11.8810 11.8810 11.9243 11.9243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2856 PWs) bands (ev): -19.5244 -19.5244 -6.4043 -6.4043 -6.3853 -6.3853 -6.3483 -6.3483 -6.3097 -6.3097 -6.2608 -6.2608 -5.9595 -5.9595 -5.8953 -5.8953 -5.8220 -5.8220 -5.7924 -5.7924 -5.7095 -5.7095 -5.6890 -5.6890 -4.3799 -4.3799 -4.1066 -4.1066 1.6588 1.6588 3.2873 3.2873 7.4867 7.4867 7.7122 7.7122 8.4531 8.4531 10.7351 10.7351 11.1149 11.1150 11.6406 12.2000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1745 ( 2874 PWs) bands (ev): -19.5234 -19.5234 -6.4030 -6.4030 -6.3872 -6.3872 -6.3444 -6.3444 -6.3159 -6.3159 -6.2631 -6.2631 -5.9615 -5.9615 -5.8842 -5.8842 -5.8218 -5.8218 -5.7919 -5.7919 -5.7111 -5.7111 -5.6926 -5.6926 -4.3746 -4.3746 -4.1321 -4.1321 1.5948 1.5948 3.3998 3.3998 7.4580 7.4580 7.6665 7.6665 8.4497 8.4497 9.6400 9.6400 12.1987 12.1987 12.3398 12.3398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3490 ( 2886 PWs) bands (ev): -19.5217 -19.5217 -6.4007 -6.4007 -6.3893 -6.3893 -6.3412 -6.3412 -6.3221 -6.3221 -6.2685 -6.2685 -5.9627 -5.9627 -5.8690 -5.8690 -5.8197 -5.8197 -5.7910 -5.7910 -5.7159 -5.7159 -5.6983 -5.6983 -4.3752 -4.3752 -4.1600 -4.1600 1.4633 1.4633 3.6759 3.6759 7.1312 7.1312 7.4664 7.4664 8.3032 8.3032 10.1142 10.1142 12.5026 12.5026 12.9783 12.9783 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 0.2279 0.2279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2849 PWs) bands (ev): -19.5397 -19.5397 -6.3901 -6.3901 -6.3585 -6.3585 -6.3216 -6.3216 -6.3152 -6.3152 -6.2046 -6.2046 -5.9648 -5.9648 -5.8759 -5.8759 -5.8302 -5.8302 -5.8015 -5.8015 -5.7601 -5.7601 -5.7020 -5.7020 -4.2314 -4.2314 -4.1166 -4.1166 0.5045 0.5045 5.3593 5.3593 7.5514 7.5514 7.6644 7.6644 9.2011 9.2011 10.8957 10.8957 11.1597 11.1597 11.4696 11.4696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1745 ( 2861 PWs) bands (ev): -19.5385 -19.5385 -6.3891 -6.3891 -6.3594 -6.3594 -6.3244 -6.3244 -6.3159 -6.3159 -6.2135 -6.2135 -5.9590 -5.9590 -5.8751 -5.8751 -5.8293 -5.8293 -5.7995 -5.7995 -5.7595 -5.7595 -5.7085 -5.7085 -4.2555 -4.2555 -4.1322 -4.1322 0.6459 0.6459 5.4039 5.4039 6.8997 6.8997 7.7437 7.7437 9.7846 9.7846 9.8744 9.8744 11.3379 11.3379 12.0191 12.0191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3490 ( 2869 PWs) bands (ev): -19.5366 -19.5366 -6.3868 -6.3868 -6.3614 -6.3614 -6.3277 -6.3277 -6.3178 -6.3178 -6.2281 -6.2281 -5.9502 -5.9502 -5.8740 -5.8740 -5.8280 -5.8280 -5.7953 -5.7953 -5.7585 -5.7585 -5.7201 -5.7201 -4.3133 -4.3133 -4.1320 -4.1320 0.8742 0.8742 5.4797 5.4797 6.3750 6.3750 7.5877 7.5877 9.1785 9.1785 10.6570 10.6570 11.0233 11.0233 11.9188 11.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2866 PWs) bands (ev): -19.5270 -19.5270 -6.4087 -6.4087 -6.3734 -6.3734 -6.3438 -6.3438 -6.3187 -6.3187 -6.2398 -6.2398 -5.9625 -5.9625 -5.8914 -5.8914 -5.8200 -5.8200 -5.7913 -5.7913 -5.7368 -5.7368 -5.6783 -5.6783 -4.3422 -4.3422 -4.1303 -4.1303 1.3129 1.3129 3.9635 3.9635 6.7924 6.7924 7.6059 7.6059 9.5325 9.5325 10.0792 10.0792 10.9702 10.9702 11.9386 11.9386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1745 ( 2871 PWs) bands (ev): -19.5259 -19.5259 -6.4087 -6.4087 -6.3742 -6.3742 -6.3415 -6.3415 -6.3201 -6.3201 -6.2476 -6.2476 -5.9593 -5.9593 -5.8854 -5.8854 -5.8207 -5.8207 -5.7904 -5.7904 -5.7371 -5.7371 -5.6816 -5.6816 -4.3365 -4.3365 -4.1586 -4.1586 1.3291 1.3291 3.9725 3.9725 6.7176 6.7176 7.6711 7.6711 8.9226 8.9226 10.5210 10.5210 11.4322 11.4322 12.0570 12.0570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3490 ( 2869 PWs) bands (ev): -19.5242 -19.5242 -6.4090 -6.4090 -6.3747 -6.3747 -6.3383 -6.3383 -6.3207 -6.3207 -6.2614 -6.2614 -5.9541 -5.9541 -5.8753 -5.8753 -5.8227 -5.8227 -5.7888 -5.7888 -5.7382 -5.7382 -5.6873 -5.6873 -4.3406 -4.3406 -4.1871 -4.1871 1.3328 1.3328 4.0132 4.0132 6.8508 6.8508 7.3721 7.3721 8.5179 8.5179 10.8931 10.8931 11.9701 11.9701 12.5728 12.5728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2868 PWs) bands (ev): -19.5213 -19.5213 -6.4152 -6.4152 -6.3831 -6.3831 -6.3583 -6.3583 -6.3175 -6.3175 -6.2523 -6.2523 -5.9568 -5.9568 -5.9014 -5.9014 -5.8185 -5.8185 -5.7875 -5.7875 -5.7244 -5.7244 -5.6680 -5.6680 -4.3915 -4.3915 -4.1319 -4.1319 2.1036 2.1036 2.9577 2.9577 6.5164 6.5164 7.6373 7.6373 9.4157 9.4157 9.6346 9.6346 11.8360 11.8360 11.9347 11.9347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1745 ( 2869 PWs) bands (ev): -19.5203 -19.5203 -6.4173 -6.4173 -6.3826 -6.3826 -6.3509 -6.3509 -6.3199 -6.3199 -6.2614 -6.2614 -5.9589 -5.9589 -5.8889 -5.8889 -5.8197 -5.8197 -5.7875 -5.7875 -5.7263 -5.7263 -5.6692 -5.6692 -4.3795 -4.3795 -4.1590 -4.1590 1.9540 1.9540 3.0688 3.0688 6.5812 6.5812 7.8542 7.8542 8.5042 8.5042 10.5499 10.5499 11.6935 11.6935 12.1538 12.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3490 ( 2863 PWs) bands (ev): -19.5186 -19.5186 -6.4204 -6.4204 -6.3812 -6.3812 -6.3397 -6.3397 -6.3207 -6.3207 -6.2791 -6.2791 -5.9603 -5.9603 -5.8687 -5.8687 -5.8237 -5.8237 -5.7871 -5.7871 -5.7300 -5.7300 -5.6715 -5.6715 -4.3678 -4.3678 -4.1914 -4.1914 1.7302 1.7302 3.2414 3.2414 6.7377 6.7377 7.8370 7.8370 8.1913 8.1913 10.9056 10.9056 12.5645 12.5645 12.8331 12.8331 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2867 PWs) bands (ev): -19.5199 -19.5199 -6.4222 -6.4222 -6.3794 -6.3794 -6.3666 -6.3666 -6.3203 -6.3203 -6.2417 -6.2417 -5.9542 -5.9542 -5.9068 -5.9068 -5.8124 -5.8124 -5.7835 -5.7835 -5.7410 -5.7410 -5.6553 -5.6553 -4.3856 -4.3856 -4.1610 -4.1610 2.1668 2.1668 3.1644 3.1644 5.7509 5.7509 7.9375 7.9375 8.8867 8.8867 10.5933 10.5933 10.7105 10.7105 12.6693 12.6693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1745 ( 2872 PWs) bands (ev): -19.5189 -19.5189 -6.4266 -6.4266 -6.3775 -6.3775 -6.3565 -6.3565 -6.3215 -6.3215 -6.2557 -6.2557 -5.9544 -5.9544 -5.8952 -5.8952 -5.8154 -5.8154 -5.7835 -5.7835 -5.7408 -5.7408 -5.6557 -5.6557 -4.3666 -4.3666 -4.1922 -4.1922 2.0814 2.0814 3.0901 3.0901 5.9857 5.9857 7.9841 7.9841 8.5359 8.5359 11.2346 11.2346 11.5429 11.5429 12.6326 12.6326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3490 ( 2886 PWs) bands (ev): -19.5172 -19.5172 -6.4321 -6.4321 -6.3757 -6.3757 -6.3351 -6.3351 -6.3211 -6.3211 -6.2853 -6.2853 -5.9549 -5.9549 -5.8718 -5.8718 -5.8264 -5.8264 -5.7834 -5.7834 -5.7405 -5.7405 -5.6567 -5.6567 -4.3391 -4.3391 -4.2358 -4.2358 1.9390 1.9390 2.9715 2.9715 6.4852 6.4852 7.9817 7.9817 8.2710 8.2710 12.1323 12.1323 12.3421 12.3421 12.4684 12.4684 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 0.7581 0.7581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2866 ev ! total energy = -404.91665531 Ry Harris-Foulkes estimate = -404.91665531 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -253.26400125 Ry hartree contribution = 158.45148465 Ry xc contribution = -107.29663547 Ry ewald contribution = -202.80729014 Ry smearing contrib. (-TS) = -0.00021310 Ry convergence has been achieved in 9 iterations Writing output data file BaGa2.save init_run : 0.65s CPU 0.72s WALL ( 1 calls) electrons : 18.15s CPU 18.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.48s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.82s CPU 15.18s WALL ( 10 calls) sum_band : 2.77s CPU 2.84s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.54s CPU 0.55s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 504 calls) cegterg : 14.22s CPU 14.50s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.74s WALL ( 240 calls) addusdens : 0.29s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 8.74s CPU 8.98s WALL ( 1098 calls) s_psi : 0.50s CPU 0.48s WALL ( 1098 calls) g_psi : 0.03s CPU 0.02s WALL ( 834 calls) cdiaghg : 4.30s CPU 4.40s WALL ( 1050 calls) cegterg:over : 0.32s CPU 0.33s WALL ( 834 calls) cegterg:upda : 0.28s CPU 0.26s WALL ( 834 calls) cegterg:last : 0.07s CPU 0.11s WALL ( 240 calls) cdiaghg:chol : 0.26s CPU 0.24s WALL ( 1050 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 1050 calls) cdiaghg:para : 0.26s CPU 0.25s WALL ( 2100 calls) Called by h_psi: h_psi:vloc : 7.74s CPU 7.92s WALL ( 1098 calls) h_psi:vnl : 1.00s CPU 1.04s WALL ( 1098 calls) add_vuspsi : 0.54s CPU 0.55s WALL ( 1098 calls) General routines calbec : 0.61s CPU 0.64s WALL ( 1338 calls) fft : 0.04s CPU 0.07s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 8.68s CPU 8.88s WALL ( 131192 calls) interpolate : 0.01s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.49s CPU 3.60s WALL ( 131576 calls) PWSCF : 21.36s CPU 22.73s WALL This run was terminated on: 13:51:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=