Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:27 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 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 26 22 7 549 414 70 Max 27 23 8 555 423 73 Sum 955 805 253 19891 15065 2565 bravais-lattice index = 14 lattice parameter (alat) = 8.5352 a.u. unit-cell volume = 439.6725 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 193.0000 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)= 8.535221 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 108, 24) NL pseudopotentials 0.06 Mb ( 54, 69) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 555) G-vector shells 0.00 Mb ( 178) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 108, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 69, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.98293, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 22.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.28E-04, avg # of iterations = 1.6 total cpu time spent up to now is 6.2 secs total energy = -83.98744409 Ry Harris-Foulkes estimate = -84.06817761 Ry estimated scf accuracy < 0.13124471 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 3.7 total cpu time spent up to now is 7.7 secs total energy = -84.01559692 Ry Harris-Foulkes estimate = -84.06115904 Ry estimated scf accuracy < 0.08828127 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 2.3 total cpu time spent up to now is 8.8 secs total energy = -84.03598278 Ry Harris-Foulkes estimate = -84.03581382 Ry estimated scf accuracy < 0.00134809 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-06, avg # of iterations = 4.9 total cpu time spent up to now is 10.6 secs total energy = -84.03628215 Ry Harris-Foulkes estimate = -84.03627850 Ry estimated scf accuracy < 0.00000427 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 3.2 total cpu time spent up to now is 12.1 secs total energy = -84.03628580 Ry Harris-Foulkes estimate = -84.03628567 Ry estimated scf accuracy < 0.00000017 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 13.3 secs total energy = -84.03628586 Ry Harris-Foulkes estimate = -84.03628584 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-11, avg # of iterations = 2.9 total cpu time spent up to now is 14.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -20.1321 -20.1321 -6.6397 -6.6397 -4.5837 -4.5837 -4.5837 -4.5837 -4.4636 -4.4636 5.7701 5.7701 5.9116 5.9116 5.9116 5.9116 9.4960 9.4960 9.7469 9.7469 9.7469 9.7469 9.8135 9.8135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1883 PWs) bands (ev): -20.1237 -20.1237 -6.7055 -6.7055 -5.0246 -5.0246 -4.5915 -4.5915 -3.9477 -3.9477 5.3519 5.3519 5.5812 5.5812 5.6454 5.6454 9.7703 9.7703 10.0505 10.0505 10.0896 10.0896 10.2480 10.2480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1877 PWs) bands (ev): -20.1047 -20.1047 -6.8614 -6.8614 -5.3451 -5.3451 -4.6087 -4.6087 -3.4478 -3.4478 4.5448 4.5448 5.1225 5.1225 5.1705 5.1705 10.1115 10.1115 10.8786 10.8786 10.9111 10.9111 11.5909 11.5909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1877 PWs) bands (ev): -20.0893 -20.0893 -6.9905 -6.9905 -5.4883 -5.4883 -4.6223 -4.6223 -3.1531 -3.1531 4.0295 4.0295 4.8286 4.8286 4.8631 4.8631 10.9483 10.9483 11.9159 11.9159 11.9394 11.9394 11.9936 11.9936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1883 PWs) bands (ev): -20.1237 -20.1237 -6.7055 -6.7055 -5.0246 -5.0246 -4.5915 -4.5915 -3.9477 -3.9477 5.3519 5.3519 5.5812 5.5812 5.6454 5.6454 9.7703 9.7703 10.0505 10.0505 10.0896 10.0896 10.2480 10.2480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1876 PWs) bands (ev): -20.1210 -20.1210 -6.7176 -6.7176 -5.0450 -5.0450 -4.6252 -4.6252 -3.9082 -3.9082 5.0256 5.0256 5.7226 5.7226 5.8274 5.8274 9.2828 9.2828 10.0373 10.0373 10.4319 10.4319 10.4802 10.4802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1880 PWs) bands (ev): -20.1056 -20.1056 -6.8207 -6.8207 -5.2677 -5.2677 -4.6518 -4.6518 -3.6173 -3.6173 4.5944 4.5944 5.3945 5.3945 5.5308 5.5308 9.2444 9.2444 10.8528 10.8528 11.2143 11.2143 11.2813 11.2813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1891 PWs) bands (ev): -20.0891 -20.0891 -6.9389 -6.9389 -5.4326 -5.4326 -4.6742 -4.6742 -3.3633 -3.3633 4.3257 4.3257 4.9754 4.9754 5.1197 5.1197 9.8703 9.8703 11.8449 11.8449 12.1101 12.1101 12.2629 12.2630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1885 PWs) bands (ev): -20.0840 -20.0840 -6.9795 -6.9795 -5.4810 -5.4810 -4.6834 -4.6834 -3.2628 -3.2628 4.1792 4.1792 4.8731 4.8731 4.9903 4.9903 10.9322 10.9322 11.1638 11.1638 12.0480 12.0480 12.7926 12.7926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1881 PWs) bands (ev): -20.0941 -20.0941 -6.9125 -6.9125 -5.4104 -5.4104 -4.6660 -4.6660 -3.3646 -3.3646 4.3173 4.3173 4.9068 4.9068 5.3268 5.3268 10.1899 10.1899 11.0032 11.0032 11.4466 11.4466 12.0772 12.0772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1899 PWs) bands (ev): -20.1118 -20.1118 -6.7908 -6.7908 -5.2286 -5.2286 -4.6262 -4.6262 -3.6480 -3.6480 4.7899 4.7899 5.2025 5.2025 5.6570 5.6570 9.7820 9.7820 10.2594 10.2595 10.5438 10.5438 11.0475 11.0475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1877 PWs) bands (ev): -20.1047 -20.1047 -6.8614 -6.8614 -5.3451 -5.3451 -4.6087 -4.6087 -3.4478 -3.4478 4.5448 4.5448 5.1225 5.1225 5.1705 5.1705 10.1115 10.1115 10.8786 10.8786 10.9111 10.9111 11.5909 11.5909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1880 PWs) bands (ev): -20.1056 -20.1056 -6.8207 -6.8207 -5.2677 -5.2677 -4.6518 -4.6518 -3.6173 -3.6173 4.5944 4.5944 5.3945 5.3945 5.5308 5.5308 9.2444 9.2444 10.8528 10.8528 11.2143 11.2143 11.2813 11.2813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1884 PWs) bands (ev): -20.0962 -20.0962 -6.8323 -6.8323 -5.2271 -5.2271 -4.7175 -4.7175 -3.7900 -3.7900 4.6218 4.6218 5.6324 5.6324 5.7683 5.7683 8.5221 8.5221 10.8202 10.8202 11.3156 11.3156 12.0296 12.0296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1873 PWs) bands (ev): -20.0835 -20.0835 -6.8817 -6.8817 -5.2771 -5.2771 -4.7694 -4.7694 -3.8086 -3.8086 4.8124 4.8124 5.3843 5.3843 5.5443 5.5443 8.6515 8.6515 11.6729 11.6729 12.0405 12.0405 12.6699 12.6699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1870 PWs) bands (ev): -20.0771 -20.0771 -6.9233 -6.9233 -5.3708 -5.3708 -4.8134 -4.8134 -3.6302 -3.6302 4.7245 4.7245 5.1648 5.1648 5.2468 5.2468 9.5321 9.5321 11.6266 11.6266 12.4969 12.4970 12.7187 12.7187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1865 PWs) bands (ev): -20.0818 -20.0818 -6.9351 -6.9351 -5.4297 -5.4297 -4.7669 -4.7669 -3.4339 -3.4339 4.3784 4.3784 4.9239 4.9239 5.3828 5.3828 10.7259 10.7259 10.8440 10.8440 11.6118 11.6118 11.9730 11.9730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1881 PWs) bands (ev): -20.0941 -20.0941 -6.9125 -6.9125 -5.4104 -5.4104 -4.6660 -4.6660 -3.3646 -3.3646 4.3173 4.3173 4.9068 4.9068 5.3268 5.3268 10.1899 10.1899 11.0032 11.0032 11.4466 11.4466 12.0772 12.0772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1877 PWs) bands (ev): -20.0893 -20.0893 -6.9905 -6.9905 -5.4883 -5.4883 -4.6223 -4.6223 -3.1531 -3.1531 4.0295 4.0295 4.8286 4.8286 4.8631 4.8631 10.9483 10.9483 11.9159 11.9159 11.9394 11.9394 11.9936 11.9936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1891 PWs) bands (ev): -20.0891 -20.0891 -6.9389 -6.9389 -5.4326 -5.4326 -4.6742 -4.6742 -3.3633 -3.3633 4.3257 4.3257 4.9754 4.9754 5.1197 5.1197 9.8703 9.8703 11.8449 11.8449 12.1101 12.1101 12.2629 12.2630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1873 PWs) bands (ev): -20.0835 -20.0835 -6.8817 -6.8817 -5.2771 -5.2771 -4.7694 -4.7694 -3.8086 -3.8086 4.8124 4.8124 5.3843 5.3843 5.5443 5.5443 8.6515 8.6515 11.6729 11.6729 12.0405 12.0405 12.6699 12.6699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1888 PWs) bands (ev): -20.0767 -20.0767 -6.8656 -6.8656 -5.0901 -5.0901 -4.7905 -4.7905 -4.2399 -4.2399 5.1936 5.1936 5.6601 5.6601 5.8096 5.8096 8.0685 8.0685 11.7297 11.7297 11.7591 11.7591 13.2475 13.2479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1866 PWs) bands (ev): -20.0739 -20.0739 -6.8805 -6.8805 -5.1249 -5.1249 -4.8975 -4.8975 -4.0847 -4.0847 5.2922 5.2922 5.4328 5.4328 5.5836 5.5836 8.4358 8.4358 12.2854 12.2854 12.3072 12.3072 12.6206 12.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1870 PWs) bands (ev): -20.0771 -20.0771 -6.9233 -6.9233 -5.3708 -5.3708 -4.8134 -4.8134 -3.6302 -3.6302 4.7245 4.7245 5.1648 5.1648 5.2468 5.2468 9.5321 9.5321 11.6266 11.6266 12.4969 12.4969 12.7187 12.7187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1885 PWs) bands (ev): -20.0840 -20.0840 -6.9795 -6.9795 -5.4810 -5.4810 -4.6835 -4.6835 -3.2628 -3.2628 4.1792 4.1792 4.8731 4.8731 4.9903 4.9903 10.9322 10.9322 11.1638 11.1638 12.0480 12.0480 12.7926 12.7926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1880 PWs) bands (ev): -20.1056 -20.1056 -6.8207 -6.8207 -5.2677 -5.2677 -4.6518 -4.6518 -3.6173 -3.6173 4.5944 4.5944 5.3945 5.3945 5.5308 5.5308 9.2444 9.2444 10.8528 10.8528 11.2143 11.2143 11.2813 11.2813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1899 PWs) bands (ev): -20.1118 -20.1118 -6.7908 -6.7908 -5.2286 -5.2286 -4.6262 -4.6262 -3.6480 -3.6480 4.7899 4.7899 5.2025 5.2025 5.6570 5.6570 9.7820 9.7820 10.2594 10.2594 10.5438 10.5438 11.0475 11.0475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1874 PWs) bands (ev): -20.0916 -20.0916 -6.8848 -6.8848 -5.3504 -5.3504 -4.7163 -4.7163 -3.5513 -3.5513 4.5033 4.5033 5.1088 5.1088 5.5409 5.5409 9.2817 9.2817 11.1713 11.1713 11.7875 11.7875 12.2055 12.2055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1871 PWs) bands (ev): -20.0804 -20.0804 -6.9336 -6.9336 -5.4096 -5.4096 -4.7772 -4.7772 -3.5002 -3.5002 4.5063 4.5063 5.0162 5.0162 5.2910 5.2910 9.9827 9.9827 11.1312 11.1312 12.3137 12.3137 12.5447 12.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1891 PWs) bands (ev): -20.0891 -20.0891 -6.9389 -6.9389 -5.4326 -5.4326 -4.6742 -4.6742 -3.3633 -3.3633 4.3257 4.3257 4.9754 4.9754 5.1197 5.1197 9.8703 9.8703 11.8449 11.8449 12.1101 12.1101 12.2629 12.2630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1881 PWs) bands (ev): -20.0941 -20.0941 -6.9125 -6.9125 -5.4104 -5.4104 -4.6660 -4.6660 -3.3646 -3.3646 4.3173 4.3173 4.9068 4.9068 5.3268 5.3268 10.1899 10.1899 11.0032 11.0032 11.4466 11.4466 12.0772 12.0772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1874 PWs) bands (ev): -20.0916 -20.0916 -6.8848 -6.8848 -5.3504 -5.3504 -4.7163 -4.7163 -3.5513 -3.5513 4.5033 4.5033 5.1088 5.1088 5.5409 5.5409 9.2817 9.2817 11.1713 11.1713 11.7875 11.7875 12.2055 12.2055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1873 PWs) bands (ev): -20.0835 -20.0835 -6.8817 -6.8817 -5.2771 -5.2771 -4.7694 -4.7694 -3.8086 -3.8086 4.8124 4.8124 5.3843 5.3843 5.5443 5.5443 8.6515 8.6515 11.6729 11.6729 12.0405 12.0405 12.6699 12.6699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1863 PWs) bands (ev): -20.0759 -20.0759 -6.8927 -6.8927 -5.2363 -5.2363 -4.8841 -4.8841 -3.8638 -3.8638 5.0160 5.0160 5.2573 5.2573 5.5521 5.5521 8.8827 8.8827 11.7123 11.7123 12.0678 12.0679 13.0223 13.0228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1879 PWs) bands (ev): -20.0745 -20.0745 -6.9103 -6.9103 -5.3074 -5.3074 -4.9092 -4.9092 -3.6984 -3.6984 4.7452 4.7452 5.2667 5.2667 5.4025 5.4025 9.8153 9.8153 10.7227 10.7227 12.3053 12.3053 12.9660 12.9661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1871 PWs) bands (ev): -20.0804 -20.0804 -6.9336 -6.9336 -5.4096 -5.4096 -4.7772 -4.7772 -3.5002 -3.5002 4.5063 4.5063 5.0162 5.0162 5.2910 5.2910 9.9827 9.9827 11.1312 11.1312 12.3137 12.3137 12.5448 12.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1885 PWs) bands (ev): -20.0840 -20.0840 -6.9795 -6.9795 -5.4810 -5.4810 -4.6835 -4.6835 -3.2628 -3.2628 4.1792 4.1792 4.8731 4.8731 4.9903 4.9903 10.9322 10.9322 11.1638 11.1638 12.0480 12.0480 12.7926 12.7926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1871 PWs) bands (ev): -20.0804 -20.0804 -6.9336 -6.9336 -5.4096 -5.4096 -4.7772 -4.7772 -3.5002 -3.5002 4.5063 4.5063 5.0162 5.0162 5.2910 5.2910 9.9827 9.9827 11.1312 11.1312 12.3137 12.3137 12.5448 12.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1863 PWs) bands (ev): -20.0759 -20.0759 -6.8927 -6.8927 -5.2363 -5.2363 -4.8841 -4.8841 -3.8638 -3.8638 5.0160 5.0160 5.2573 5.2573 5.5521 5.5521 8.8827 8.8827 11.7123 11.7123 12.0678 12.0679 13.0229 13.0230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1866 PWs) bands (ev): -20.0739 -20.0739 -6.8805 -6.8805 -5.1249 -5.1249 -4.8975 -4.8975 -4.0847 -4.0847 5.2922 5.2922 5.4328 5.4328 5.5836 5.5836 8.4358 8.4358 12.2854 12.2854 12.3072 12.3072 12.6206 12.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1870 PWs) bands (ev): -20.0771 -20.0771 -6.9233 -6.9233 -5.3708 -5.3708 -4.8134 -4.8134 -3.6302 -3.6302 4.7245 4.7245 5.1648 5.1648 5.2468 5.2468 9.5321 9.5321 11.6266 11.6266 12.4969 12.4969 12.7187 12.7187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1871 PWs) bands (ev): -20.0804 -20.0804 -6.9336 -6.9336 -5.4096 -5.4096 -4.7772 -4.7772 -3.5002 -3.5002 4.5063 4.5063 5.0162 5.0162 5.2910 5.2910 9.9827 9.9827 11.1312 11.1312 12.3137 12.3137 12.5448 12.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1865 PWs) bands (ev): -20.0818 -20.0818 -6.9351 -6.9351 -5.4297 -5.4297 -4.7669 -4.7669 -3.4339 -3.4339 4.3784 4.3784 4.9239 4.9239 5.3828 5.3828 10.7259 10.7259 10.8440 10.8440 11.6118 11.6118 11.9730 11.9730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1879 PWs) bands (ev): -20.0745 -20.0745 -6.9103 -6.9103 -5.3074 -5.3074 -4.9092 -4.9092 -3.6984 -3.6984 4.7452 4.7452 5.2667 5.2667 5.4025 5.4025 9.8153 9.8153 10.7227 10.7227 12.3053 12.3053 12.9659 12.9660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0062 ev ! total energy = -84.03628586 Ry Harris-Foulkes estimate = -84.03628586 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -5.31936802 Ry hartree contribution = 9.28181416 Ry xc contribution = -25.50741910 Ry ewald contribution = -62.49131291 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file BaS.save init_run : 0.44s CPU 0.49s WALL ( 1 calls) electrons : 11.78s CPU 12.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.32s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.56s CPU 9.81s WALL ( 8 calls) sum_band : 1.94s CPU 1.99s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.27s CPU 0.27s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 748 calls) cegterg : 9.13s CPU 9.33s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.71s WALL ( 352 calls) addusdens : 0.12s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 5.19s CPU 5.24s WALL ( 1591 calls) s_psi : 0.22s CPU 0.24s WALL ( 1591 calls) g_psi : 0.02s CPU 0.01s WALL ( 1195 calls) cdiaghg : 3.31s CPU 3.44s WALL ( 1503 calls) cegterg:over : 0.18s CPU 0.21s WALL ( 1195 calls) cegterg:upda : 0.18s CPU 0.17s WALL ( 1195 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 352 calls) cdiaghg:chol : 0.16s CPU 0.18s WALL ( 1503 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 1503 calls) cdiaghg:para : 0.25s CPU 0.25s WALL ( 3006 calls) Called by h_psi: h_psi:vloc : 4.65s CPU 4.70s WALL ( 1591 calls) h_psi:vnl : 0.54s CPU 0.53s WALL ( 1591 calls) add_vuspsi : 0.30s CPU 0.30s WALL ( 1591 calls) General routines calbec : 0.28s CPU 0.30s WALL ( 1943 calls) fft : 0.02s CPU 0.04s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 5.22s CPU 5.38s WALL ( 112456 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.71s CPU 2.95s WALL ( 112762 calls) PWSCF : 14.70s CPU 16.00s WALL This run was terminated on: 14: 9:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=