Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:10 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 21 19 5 639 551 87 Max 22 20 6 644 564 92 Sum 769 703 211 23049 20077 3221 bravais-lattice index = 14 lattice parameter (alat) = 7.6477 a.u. unit-cell volume = 510.1769 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 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)= 7.647721 celldm(2)= 1.000000 celldm(3)= 1.317025 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 1.317025 ) 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 0.759287 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [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 inv. 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 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1518574), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3037148), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1518574), wk = 0.0187500 k( 6) = ( 0.0000000 0.1443376 0.3037148), wk = 0.0187500 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1518574), wk = 0.0187500 k( 9) = ( 0.0000000 0.2886751 0.3037148), wk = 0.0187500 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1518574), wk = 0.0187500 k( 12) = ( 0.0000000 0.4330127 0.3037148), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1518574), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3037148), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1518574), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3037148), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1518574), wk = 0.0375000 k( 21) = ( 0.1250000 0.3608439 0.3037148), wk = 0.0375000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1518574), wk = 0.0375000 k( 24) = ( 0.1250000 0.5051815 0.3037148), wk = 0.0375000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1518574), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3037148), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1518574), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3037148), wk = 0.0375000 k( 31) = ( 0.0000000 0.1443376 -0.1518574), wk = 0.0187500 k( 32) = ( 0.0000000 0.1443376 -0.3037148), wk = 0.0187500 k( 33) = ( 0.0000000 0.2886751 -0.1518574), wk = 0.0187500 k( 34) = ( 0.0000000 0.2886751 -0.3037148), wk = 0.0187500 k( 35) = ( 0.0000000 0.4330127 -0.1518574), wk = 0.0187500 k( 36) = ( 0.0000000 0.4330127 -0.3037148), wk = 0.0187500 k( 37) = ( -0.1250000 0.3608439 -0.1518574), wk = 0.0375000 k( 38) = ( -0.1250000 0.3608439 -0.3037148), wk = 0.0375000 k( 39) = ( -0.1250000 0.5051815 -0.1518574), wk = 0.0375000 k( 40) = ( -0.1250000 0.5051815 -0.3037148), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0187500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0187500 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0187500 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0187500 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0187500 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0375000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0375000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0375000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0375000 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 k( 31) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0187500 k( 32) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0187500 k( 33) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0187500 k( 34) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0187500 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0187500 k( 36) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0187500 k( 37) = ( -0.1250000 0.3750000 -0.2000000), wk = 0.0375000 k( 38) = ( -0.1250000 0.3750000 -0.4000000), wk = 0.0375000 k( 39) = ( -0.1250000 0.5000000 -0.2000000), wk = 0.0375000 k( 40) = ( -0.1250000 0.5000000 -0.4000000), wk = 0.0375000 Dense grid: 23049 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 20077 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 154, 26) NL pseudopotentials 0.12 Mb ( 77, 103) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 642) G-vector shells 0.00 Mb ( 280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 154, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 103, 2, 26) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 17.98186, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 25.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.9 total cpu time spent up to now is 6.6 secs total energy = -85.70630329 Ry Harris-Foulkes estimate = -85.71888945 Ry estimated scf accuracy < 0.04247264 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.1 secs total energy = -85.71043867 Ry Harris-Foulkes estimate = -85.71125372 Ry estimated scf accuracy < 0.00242085 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.34E-05, avg # of iterations = 4.7 total cpu time spent up to now is 10.2 secs total energy = -85.71091306 Ry Harris-Foulkes estimate = -85.71117838 Ry estimated scf accuracy < 0.00060314 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 3.7 total cpu time spent up to now is 12.1 secs total energy = -85.71104876 Ry Harris-Foulkes estimate = -85.71109444 Ry estimated scf accuracy < 0.00009599 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 2.2 total cpu time spent up to now is 13.7 secs total energy = -85.71107170 Ry Harris-Foulkes estimate = -85.71107155 Ry estimated scf accuracy < 0.00000055 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 4.2 total cpu time spent up to now is 16.0 secs total energy = -85.71107268 Ry Harris-Foulkes estimate = -85.71107274 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-10, avg # of iterations = 1.9 total cpu time spent up to now is 17.4 secs total energy = -85.71107269 Ry Harris-Foulkes estimate = -85.71107270 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 19.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2493 PWs) bands (ev): -18.8961 -18.8961 -5.4429 -5.4429 -3.5819 -3.5819 -3.1252 -3.1252 -2.0492 -2.0492 5.9017 5.9017 7.1365 7.1365 7.1568 7.1568 7.6991 7.6991 9.2754 9.2754 10.9560 10.9560 11.0135 11.0135 12.2158 12.2158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1519 ( 2481 PWs) bands (ev): -18.8950 -18.8950 -5.4964 -5.4964 -3.7430 -3.7430 -3.1223 -3.1223 -1.6578 -1.6578 5.1647 5.1647 7.2076 7.2076 7.2305 7.2305 8.4264 8.4264 9.3467 9.3467 10.3998 10.3998 10.4353 10.4353 11.8004 11.8004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3037 ( 2482 PWs) bands (ev): -18.8931 -18.8931 -5.5837 -5.5837 -3.9080 -3.9080 -3.1176 -3.1176 -1.0705 -1.0705 4.2883 4.2883 7.3391 7.3391 7.3677 7.3677 9.2446 9.2446 9.7953 9.7953 9.8654 9.8654 9.8663 9.8663 11.2654 11.2656 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2506 PWs) bands (ev): -18.8816 -18.8816 -5.4721 -5.4721 -3.6268 -3.6268 -3.2535 -3.2535 -1.8092 -1.8092 5.3295 5.3295 6.5184 6.5184 6.9619 6.9619 8.0052 8.0052 9.9109 9.9109 10.8626 10.8626 11.1925 11.1925 11.9118 11.9118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1519 ( 2502 PWs) bands (ev): -18.8805 -18.8805 -5.5145 -5.5145 -3.7648 -3.7648 -3.2372 -3.2372 -1.4876 -1.4876 4.9565 4.9565 6.2894 6.2894 7.0124 7.0124 8.6948 8.6948 9.8025 9.8025 10.4175 10.4175 10.8213 10.8213 11.2706 11.2706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3037 ( 2488 PWs) bands (ev): -18.8787 -18.8787 -5.5843 -5.5843 -3.9153 -3.9153 -3.2234 -3.2234 -0.9964 -0.9964 4.4239 4.4239 6.1173 6.1173 7.0034 7.0034 9.2699 9.2699 9.9863 9.9863 10.2119 10.2119 10.2608 10.2608 11.2043 11.2043 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2510 PWs) bands (ev): -18.8461 -18.8461 -5.5600 -5.5600 -3.7710 -3.7710 -3.4080 -3.4080 -1.2226 -1.2226 3.8575 3.8575 6.0808 6.0808 6.5887 6.5887 8.3975 8.3975 9.5220 9.5220 10.7129 10.7129 11.3409 11.3409 11.4792 11.4792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1519 ( 2521 PWs) bands (ev): -18.8452 -18.8452 -5.5801 -5.5801 -3.8373 -3.8373 -3.4143 -3.4143 -1.0297 -1.0297 3.6886 3.6886 6.0752 6.0752 6.5420 6.5420 8.8462 8.8462 9.4349 9.4349 10.1719 10.1719 10.9211 10.9211 11.9097 11.9097 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 0.6883 0.6883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3037 ( 2506 PWs) bands (ev): -18.8437 -18.8437 -5.6131 -5.6131 -3.9288 -3.9288 -3.4158 -3.4158 -0.7655 -0.7655 3.7580 3.7580 5.6470 5.6470 6.3949 6.3949 8.5875 8.5875 9.4443 9.4443 10.9266 10.9266 11.2065 11.2065 12.0171 12.0171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2526 PWs) bands (ev): -18.8102 -18.8102 -5.6718 -5.6718 -3.9278 -3.9278 -3.4568 -3.4568 -0.3938 -0.3938 2.3537 2.3537 5.7923 5.7923 6.2822 6.2822 8.2270 8.2270 9.1149 9.1149 10.2699 10.2699 11.0800 11.0800 12.0713 12.0713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1519 ( 2525 PWs) bands (ev): -18.8094 -18.8094 -5.6755 -5.6755 -3.9400 -3.9400 -3.4783 -3.4783 -0.3530 -0.3530 2.2807 2.2807 6.1251 6.1251 6.1796 6.1796 8.4942 8.4942 8.5336 8.5336 10.7084 10.7084 11.2959 11.2959 11.9948 11.9948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3037 ( 2521 PWs) bands (ev): -18.8081 -18.8081 -5.6813 -5.6813 -3.9590 -3.9590 -3.5035 -3.5035 -0.3891 -0.3891 2.4694 2.4694 5.9622 5.9622 6.2239 6.2239 7.8618 7.8618 9.2014 9.2014 11.3279 11.3279 11.4526 11.4526 12.1960 12.1960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2518 PWs) bands (ev): -18.7951 -18.7951 -5.7245 -5.7245 -3.9875 -3.9875 -3.4631 -3.4631 0.3229 0.3229 1.3987 1.3987 5.6772 5.6772 6.1688 6.1688 8.1633 8.1633 8.7826 8.7826 10.1599 10.1599 10.9556 10.9556 12.8855 12.8855 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 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1519 ( 2522 PWs) bands (ev): -18.7944 -18.7944 -5.7224 -5.7224 -3.9850 -3.9850 -3.4824 -3.4824 0.1331 0.1331 1.5859 1.5859 6.0157 6.0157 6.1015 6.1015 7.7828 7.7828 8.5698 8.5698 11.0801 11.0801 11.4985 11.4985 12.4885 12.4885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3037 ( 2520 PWs) bands (ev): -18.7932 -18.7932 -5.7200 -5.7200 -3.9820 -3.9820 -3.5056 -3.5056 -0.1391 -0.1391 1.8993 1.8993 5.8062 5.8062 6.7652 6.7652 7.0761 7.0761 9.2869 9.2869 11.3425 11.3425 11.4229 11.4229 12.8475 12.8475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2500 PWs) bands (ev): -18.8566 -18.8566 -5.5305 -5.5305 -3.7154 -3.7154 -3.3923 -3.3923 -1.4050 -1.4050 4.3471 4.3471 6.2327 6.2327 6.3961 6.3961 8.4185 8.4185 10.4268 10.4268 10.5106 10.5106 10.8675 10.8675 11.6076 11.6076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1519 ( 2508 PWs) bands (ev): -18.8556 -18.8556 -5.5562 -5.5562 -3.8039 -3.8039 -3.3874 -3.3874 -1.1857 -1.1857 4.3134 4.3134 5.8042 5.8042 6.4954 6.4954 8.5748 8.5748 10.0419 10.0419 10.7909 10.7909 10.9888 10.9888 11.8181 11.8181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3037 ( 2498 PWs) bands (ev): -18.8540 -18.8540 -5.5995 -5.5995 -3.9192 -3.9192 -3.3775 -3.3775 -0.8485 -0.8485 4.2435 4.2435 5.4633 5.4633 6.3408 6.3408 8.7019 8.7019 10.2165 10.2165 10.4184 10.4184 11.2561 11.2561 11.8810 11.8810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2520 PWs) bands (ev): -18.8208 -18.8208 -5.6292 -5.6292 -3.8558 -3.8558 -3.4964 -3.4964 -0.7055 -0.7055 3.0196 3.0196 5.6569 5.6569 6.0637 6.0637 8.4896 8.4896 9.6589 9.6589 10.7002 10.7002 11.0699 11.0699 11.8791 11.8791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1519 ( 2521 PWs) bands (ev): -18.8199 -18.8199 -5.6377 -5.6377 -3.8799 -3.8799 -3.5156 -3.5156 -0.6157 -0.6157 2.9209 2.9209 5.6164 5.6164 6.2309 6.2309 8.6038 8.6038 9.5088 9.5088 10.5753 10.5753 11.5887 11.5887 12.1232 12.1232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3037 ( 2518 PWs) bands (ev): -18.8186 -18.8186 -5.6517 -5.6517 -3.9213 -3.9213 -3.5327 -3.5327 -0.5219 -0.5219 2.9545 2.9545 5.6499 5.6499 6.0909 6.0909 8.2066 8.2066 10.0775 10.0775 10.9713 10.9713 11.6165 11.6165 12.2222 12.2222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2517 PWs) bands (ev): -18.7952 -18.7952 -5.7091 -5.7091 -3.9603 -3.9603 -3.5282 -3.5282 0.1738 0.1738 1.7603 1.7603 5.2672 5.2672 5.9776 5.9776 8.2013 8.2013 9.0616 9.0616 10.7880 10.7880 11.6549 11.6549 12.1592 12.1592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1519 ( 2523 PWs) bands (ev): -18.7944 -18.7944 -5.7086 -5.7086 -3.9561 -3.9561 -3.5482 -3.5482 0.0982 0.0982 1.7571 1.7571 5.3431 5.3431 6.2677 6.2677 7.9595 7.9595 9.3983 9.3983 10.7094 10.7094 11.9173 11.9173 12.3275 12.3275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3037 ( 2514 PWs) bands (ev): -18.7933 -18.7933 -5.7081 -5.7081 -3.9504 -3.9504 -3.5728 -3.5728 -0.0921 -0.0921 1.8987 1.8987 5.4030 5.4030 6.6655 6.6655 7.6067 7.6067 9.9838 9.9838 11.2139 11.2139 11.5247 11.5247 12.4015 12.4015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2516 PWs) bands (ev): -18.7952 -18.7952 -5.6934 -5.6934 -3.9218 -3.9218 -3.6047 -3.6047 0.0683 0.0683 2.1411 2.1411 4.6839 4.6839 6.1343 6.1343 7.7410 7.7410 10.3852 10.3852 10.6004 10.6004 12.0269 12.0269 12.5942 12.5942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1519 ( 2515 PWs) bands (ev): -18.7945 -18.7945 -5.6940 -5.6940 -3.9114 -3.9114 -3.6292 -3.6292 0.0203 0.0203 2.0705 2.0705 4.7664 4.7664 6.4375 6.4375 7.7308 7.7308 10.6855 10.6855 11.0738 11.0738 11.4386 11.4386 12.1814 12.1814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3037 ( 2522 PWs) bands (ev): -18.7933 -18.7933 -5.6957 -5.6957 -3.8993 -3.8993 -3.6589 -3.6589 -0.0691 -0.0691 1.9592 1.9592 5.0654 5.0654 6.7322 6.7322 7.7208 7.7208 11.1779 11.1779 11.4290 11.4290 11.6110 11.6110 12.4619 12.4619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2522 PWs) bands (ev): -18.7846 -18.7846 -5.7179 -5.7179 -3.9554 -3.9554 -3.6439 -3.6439 0.7744 0.7744 1.4122 1.4122 4.3097 4.3097 6.3239 6.3239 7.2160 7.2160 10.2619 10.2619 11.4218 11.4218 12.1239 12.1239 12.9623 12.9623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1519 ( 2517 PWs) bands (ev): -18.7839 -18.7839 -5.7164 -5.7164 -3.9350 -3.9350 -3.6666 -3.6666 0.6218 0.6218 1.3552 1.3552 4.5024 4.5024 6.6528 6.6528 7.3259 7.3259 10.7043 10.7043 11.4949 11.4949 11.6004 11.6004 12.8687 12.8687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3037 ( 2511 PWs) bands (ev): -18.7828 -18.7828 -5.7145 -5.7145 -3.9034 -3.9034 -3.6976 -3.6976 0.3951 0.3951 1.2545 1.2545 4.8868 4.8868 7.2136 7.2136 7.4475 7.4475 10.9417 10.9417 11.7122 11.7122 11.8624 11.8624 12.1578 12.1578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1519 ( 2502 PWs) bands (ev): -18.8805 -18.8805 -5.5142 -5.5142 -3.7639 -3.7639 -3.2377 -3.2377 -1.4920 -1.4920 5.1202 5.1202 6.1393 6.1393 6.9262 6.9262 8.3958 8.3958 10.1111 10.1111 10.6093 10.6093 11.2435 11.2435 11.2657 11.2657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3037 ( 2488 PWs) bands (ev): -18.8787 -18.8787 -5.5841 -5.5841 -3.9150 -3.9150 -3.2236 -3.2236 -0.9996 -0.9996 4.4813 4.4813 6.0829 6.0829 6.9476 6.9476 8.8809 8.8809 10.2566 10.2566 10.4212 10.4212 10.6592 10.6592 11.1154 11.1154 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 0.1471 0.1471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1519 ( 2521 PWs) bands (ev): -18.8452 -18.8452 -5.5790 -5.5790 -3.8328 -3.8328 -3.4173 -3.4173 -1.0581 -1.0581 4.0217 4.0217 5.7010 5.7010 6.4682 6.4682 7.9457 7.9457 9.9509 9.9509 10.9409 10.9409 11.8466 11.8467 12.1628 12.1629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3037 ( 2506 PWs) bands (ev): -18.8437 -18.8437 -5.6124 -5.6124 -3.9268 -3.9268 -3.4172 -3.4172 -0.7849 -0.7849 3.9952 3.9952 5.4163 5.4163 6.3547 6.3547 7.9880 7.9880 9.9638 9.9638 11.1637 11.1637 11.9832 11.9832 12.0829 12.0829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1519 ( 2525 PWs) bands (ev): -18.8094 -18.8094 -5.6743 -5.6743 -3.9358 -3.9358 -3.4807 -3.4807 -0.4200 -0.4200 2.5109 2.5109 5.9096 5.9096 6.1305 6.1305 7.6205 7.6205 9.1125 9.1125 11.3540 11.3540 11.7902 11.7902 12.0996 12.0996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3037 ( 2521 PWs) bands (ev): -18.8081 -18.8081 -5.6805 -5.6805 -3.9564 -3.9564 -3.5052 -3.5052 -0.4264 -0.4264 2.6066 2.6066 5.9432 5.9432 6.1903 6.1903 7.2928 7.2928 9.6027 9.6027 11.3886 11.3886 11.9094 11.9094 13.0010 13.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1519 ( 2521 PWs) bands (ev): -18.8199 -18.8199 -5.6369 -5.6369 -3.8767 -3.8767 -3.5178 -3.5178 -0.6448 -0.6448 3.0908 3.0908 5.3916 5.3916 6.3105 6.3105 7.9412 7.9412 10.2383 10.2383 10.8962 10.8962 11.3526 11.3526 12.0379 12.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.3037 ( 2518 PWs) bands (ev): -18.8186 -18.8186 -5.6513 -5.6513 -3.9195 -3.9195 -3.5340 -3.5340 -0.5401 -0.5401 3.0537 3.0537 5.5414 5.5414 6.1285 6.1285 7.8476 7.8476 10.3623 10.3623 11.4894 11.4894 11.7114 11.7114 12.2196 12.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1519 ( 2523 PWs) bands (ev): -18.7944 -18.7944 -5.7081 -5.7081 -3.9543 -3.9543 -3.5493 -3.5493 0.0461 0.0461 1.8721 1.8721 5.2435 5.2435 6.3386 6.3386 7.6194 7.6194 9.6445 9.6445 10.8941 10.8941 11.8177 11.8177 12.4914 12.4914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.3037 ( 2514 PWs) bands (ev): -18.7933 -18.7933 -5.7078 -5.7078 -3.9492 -3.9492 -3.5736 -3.5736 -0.1161 -0.1161 1.9561 1.9561 5.3738 5.3738 6.8446 6.8446 7.2097 7.2097 10.1589 10.1589 11.4666 11.4666 11.6928 11.6928 12.3850 12.3850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8570 ev ! total energy = -85.71107270 Ry Harris-Foulkes estimate = -85.71107270 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.07549562 Ry hartree contribution = 6.58874301 Ry xc contribution = -32.65152832 Ry ewald contribution = -62.72374356 Ry smearing contrib. (-TS) = -0.00003945 Ry convergence has been achieved in 8 iterations Writing output data file BaSi2.save init_run : 0.56s CPU 0.62s WALL ( 1 calls) electrons : 16.04s CPU 16.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.44s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.95s CPU 13.35s WALL ( 9 calls) sum_band : 2.69s CPU 2.73s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.41s CPU 0.41s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 760 calls) cegterg : 12.05s CPU 12.39s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.09s WALL ( 360 calls) addusdens : 0.16s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 7.44s CPU 7.80s WALL ( 1588 calls) s_psi : 0.43s CPU 0.43s WALL ( 1588 calls) g_psi : 0.01s CPU 0.02s WALL ( 1188 calls) cdiaghg : 3.77s CPU 3.72s WALL ( 1508 calls) cegterg:over : 0.26s CPU 0.26s WALL ( 1188 calls) cegterg:upda : 0.20s CPU 0.21s WALL ( 1188 calls) cegterg:last : 0.07s CPU 0.08s WALL ( 360 calls) cdiaghg:chol : 0.21s CPU 0.20s WALL ( 1508 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1508 calls) cdiaghg:para : 0.27s CPU 0.27s WALL ( 3016 calls) Called by h_psi: h_psi:vloc : 6.52s CPU 6.82s WALL ( 1588 calls) h_psi:vnl : 0.91s CPU 0.97s WALL ( 1588 calls) add_vuspsi : 0.51s CPU 0.53s WALL ( 1588 calls) General routines calbec : 0.53s CPU 0.58s WALL ( 1948 calls) fft : 0.04s CPU 0.04s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 7.32s CPU 7.63s WALL ( 122220 calls) interpolate : 0.01s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 2.90s CPU 3.01s WALL ( 122565 calls) PWSCF : 19.22s CPU 20.70s WALL This run was terminated on: 14: 2:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=