Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38:14 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 39 39 11 986 986 154 Max 40 40 12 990 990 156 Sum 1417 1417 421 35557 35557 5577 bravais-lattice index = 14 lattice parameter (alat) = 8.0281 a.u. unit-cell volume = 365.8696 (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 = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.028118 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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: 35557 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 252, 24) NL pseudopotentials 0.15 Mb ( 126, 76) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 252, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 76, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.96181, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.7 secs per-process dynamical memory: 38.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 4.9 secs total energy = -88.18461565 Ry Harris-Foulkes estimate = -88.52075669 Ry estimated scf accuracy < 0.41221047 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 2.4 total cpu time spent up to now is 7.3 secs total energy = -88.19013416 Ry Harris-Foulkes estimate = -88.52590194 Ry estimated scf accuracy < 0.76238343 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 2.0 total cpu time spent up to now is 9.4 secs total energy = -88.36851283 Ry Harris-Foulkes estimate = -88.37592689 Ry estimated scf accuracy < 0.02015508 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.7 total cpu time spent up to now is 11.6 secs total energy = -88.37149828 Ry Harris-Foulkes estimate = -88.37160212 Ry estimated scf accuracy < 0.00057972 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 5.3 total cpu time spent up to now is 14.8 secs total energy = -88.37164719 Ry Harris-Foulkes estimate = -88.37170088 Ry estimated scf accuracy < 0.00009806 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.9 secs total energy = -88.37167667 Ry Harris-Foulkes estimate = -88.37167842 Ry estimated scf accuracy < 0.00000512 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 3.7 total cpu time spent up to now is 19.5 secs total energy = -88.37167941 Ry Harris-Foulkes estimate = -88.37167941 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 4.0 total cpu time spent up to now is 22.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -15.8935 -15.8935 -13.7723 -13.7723 -2.3011 -2.3011 -0.7944 -0.7944 -0.7944 -0.7944 2.8584 2.8584 3.0094 3.0094 3.0094 3.0094 8.9907 8.9907 11.2138 11.2138 11.2138 11.2138 11.2799 11.2799 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 ( 4444 PWs) bands (ev): -15.8561 -15.8561 -13.7923 -13.7923 -2.3669 -2.3669 -0.9259 -0.9259 -0.8016 -0.8016 2.7706 2.7706 2.8860 2.8860 2.9116 2.9116 9.5322 9.5322 10.9801 10.9801 11.4809 11.4809 11.5347 11.5347 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 ( 4420 PWs) bands (ev): -15.7683 -15.7683 -13.8404 -13.8404 -2.5410 -2.5410 -1.1746 -1.1746 -0.8161 -0.8161 2.5868 2.5868 2.6649 2.6649 2.7002 2.7002 9.9692 9.9692 11.7578 11.7578 12.0599 12.0599 12.1399 12.1399 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 ( 4431 PWs) bands (ev): -15.6934 -15.6934 -13.8831 -13.8831 -2.7058 -2.7058 -1.3293 -1.3293 -0.8257 -0.8257 2.4548 2.4548 2.5143 2.5143 2.5379 2.5379 9.9202 9.9202 12.4498 12.4498 12.5411 12.5411 13.4237 13.4237 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 ( 4444 PWs) bands (ev): -15.8561 -15.8561 -13.7923 -13.7923 -2.3669 -2.3669 -0.9259 -0.9259 -0.8016 -0.8016 2.7706 2.7706 2.8860 2.8860 2.9116 2.9116 9.5322 9.5322 10.9801 10.9801 11.4809 11.4809 11.5347 11.5347 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 ( 4452 PWs) bands (ev): -15.8458 -15.8458 -13.7944 -13.7944 -2.3962 -2.3962 -0.9217 -0.9217 -0.9025 -0.9025 2.6234 2.6234 2.9373 2.9373 3.0444 3.0444 9.6871 9.6871 10.4979 10.4979 11.7842 11.7842 11.8470 11.8470 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 ( 4438 PWs) bands (ev): -15.7799 -15.7799 -13.8226 -13.8226 -2.5493 -2.5493 -1.1897 -1.1897 -0.9676 -0.9676 2.5360 2.5360 2.8599 2.8599 2.9666 2.9666 10.0652 10.0652 10.6646 10.6646 12.3643 12.3643 12.4658 12.4658 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 ( 4421 PWs) bands (ev): -15.7048 -15.7048 -13.8582 -13.8582 -2.7296 -2.7296 -1.4154 -1.4154 -1.0228 -1.0228 2.6121 2.6121 2.6738 2.6738 2.7603 2.7603 10.0482 10.0482 11.7342 11.7342 12.7405 12.7405 12.8303 12.8303 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 ( 4424 PWs) bands (ev): -15.6793 -15.6793 -13.8727 -13.8727 -2.7834 -2.7834 -1.4817 -1.4817 -1.0082 -1.0082 2.5198 2.5198 2.5776 2.5776 2.7958 2.7958 10.1736 10.1736 11.9149 11.9149 12.8393 12.8393 13.3000 13.3000 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 ( 4421 PWs) bands (ev): -15.7251 -15.7251 -13.8532 -13.8532 -2.6599 -2.6599 -1.3674 -1.3674 -0.9269 -0.9269 2.4912 2.4912 2.5335 2.5335 2.9768 2.9768 10.2672 10.2672 11.4818 11.4818 12.4270 12.4270 12.6407 12.6407 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 ( 4425 PWs) bands (ev): -15.8040 -15.8040 -13.8172 -13.8172 -2.4750 -2.4750 -1.1105 -1.1105 -0.8463 -0.8463 2.6043 2.6043 2.6660 2.6660 3.0250 3.0250 10.2060 10.2060 10.6234 10.6234 11.7791 11.7791 12.2113 12.2113 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 ( 4420 PWs) bands (ev): -15.7683 -15.7683 -13.8404 -13.8404 -2.5410 -2.5410 -1.1746 -1.1746 -0.8161 -0.8161 2.5868 2.5868 2.6649 2.6649 2.7002 2.7002 9.9692 9.9692 11.7578 11.7578 12.0599 12.0599 12.1399 12.1399 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 ( 4438 PWs) bands (ev): -15.7799 -15.7799 -13.8226 -13.8226 -2.5493 -2.5493 -1.1897 -1.1897 -0.9676 -0.9676 2.5360 2.5360 2.8599 2.8599 2.9666 2.9666 10.0652 10.0652 10.6646 10.6646 12.3643 12.3643 12.4658 12.4658 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 ( 4424 PWs) bands (ev): -15.7517 -15.7517 -13.8125 -13.8125 -2.7008 -2.7008 -1.3986 -1.3986 -1.1923 -1.1923 2.6993 2.6993 3.0048 3.0048 3.1403 3.1403 9.5034 9.5034 10.8108 10.8108 13.2183 13.2187 13.3759 13.4153 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 ( 4425 PWs) bands (ev): -15.7044 -15.7044 -13.8173 -13.8173 -2.8855 -2.8855 -1.6489 -1.6489 -1.2909 -1.2909 2.9049 2.9049 2.9997 2.9997 3.0789 3.0789 9.4661 9.4661 11.3518 11.3518 12.7035 12.7035 13.7662 13.7662 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 ( 4407 PWs) bands (ev): -15.6733 -15.6733 -13.8342 -13.8342 -2.9416 -2.9416 -1.7405 -1.7405 -1.2803 -1.2803 2.7419 2.7419 2.8488 2.8488 3.1797 3.1797 10.0345 10.0345 11.9289 11.9289 12.1848 12.1848 13.7952 13.7952 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 ( 4431 PWs) bands (ev): -15.6824 -15.6824 -13.8506 -13.8506 -2.8299 -2.8299 -1.6411 -1.6411 -1.1258 -1.1258 2.5565 2.5565 2.6198 2.6198 3.1958 3.1958 10.8105 10.8105 11.1232 11.1232 12.5773 12.5773 13.3235 13.3235 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 ( 4421 PWs) bands (ev): -15.7251 -15.7251 -13.8532 -13.8532 -2.6599 -2.6599 -1.3674 -1.3674 -0.9269 -0.9269 2.4912 2.4912 2.5335 2.5335 2.9768 2.9768 10.2672 10.2672 11.4818 11.4818 12.4270 12.4270 12.6407 12.6407 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 ( 4431 PWs) bands (ev): -15.6934 -15.6934 -13.8831 -13.8831 -2.7058 -2.7058 -1.3293 -1.3293 -0.8257 -0.8257 2.4548 2.4548 2.5143 2.5143 2.5379 2.5379 9.9202 9.9202 12.4498 12.4498 12.5411 12.5411 13.4237 13.4237 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 ( 4421 PWs) bands (ev): -15.7048 -15.7048 -13.8582 -13.8582 -2.7296 -2.7296 -1.4154 -1.4154 -1.0228 -1.0228 2.6121 2.6121 2.6738 2.6738 2.7603 2.7603 10.0482 10.0482 11.7342 11.7342 12.7405 12.7405 12.8303 12.8303 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 ( 4425 PWs) bands (ev): -15.7044 -15.7044 -13.8173 -13.8173 -2.8855 -2.8855 -1.6489 -1.6489 -1.2909 -1.2909 2.9049 2.9049 2.9997 2.9997 3.0789 3.0789 9.4661 9.4661 11.3518 11.3518 12.7035 12.7035 13.7662 13.7662 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 ( 4408 PWs) bands (ev): -15.6929 -15.6929 -13.7901 -13.7901 -3.0683 -3.0683 -1.8472 -1.8472 -1.3952 -1.3952 3.0530 3.0530 3.2306 3.2306 3.2903 3.2903 8.9477 8.9477 10.9492 10.9492 13.9726 13.9726 14.8980 14.8983 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 ( 4400 PWs) bands (ev): -15.6793 -15.6793 -13.7973 -13.7973 -3.0907 -3.0907 -1.8759 -1.8759 -1.4087 -1.4087 2.9745 2.9745 3.1279 3.1279 3.3683 3.3683 9.2131 9.2131 11.2170 11.2170 13.2414 13.2414 14.8461 14.8462 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 ( 4407 PWs) bands (ev): -15.6733 -15.6733 -13.8342 -13.8342 -2.9416 -2.9416 -1.7405 -1.7405 -1.2803 -1.2803 2.7419 2.7419 2.8488 2.8488 3.1797 3.1797 10.0345 10.0345 11.9289 11.9289 12.1848 12.1848 13.7952 13.7952 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 ( 4424 PWs) bands (ev): -15.6793 -15.6793 -13.8727 -13.8727 -2.7834 -2.7834 -1.4817 -1.4817 -1.0082 -1.0082 2.5198 2.5198 2.5776 2.5776 2.7958 2.7958 10.1736 10.1736 11.9149 11.9149 12.8393 12.8393 13.3000 13.3000 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 ( 4438 PWs) bands (ev): -15.7799 -15.7799 -13.8226 -13.8226 -2.5493 -2.5493 -1.1897 -1.1897 -0.9676 -0.9676 2.5360 2.5360 2.8599 2.8599 2.9666 2.9666 10.0652 10.0652 10.6646 10.6646 12.3643 12.3643 12.4658 12.4658 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 ( 4425 PWs) bands (ev): -15.8040 -15.8040 -13.8172 -13.8172 -2.4750 -2.4750 -1.1105 -1.1105 -0.8463 -0.8463 2.6043 2.6043 2.6660 2.6660 3.0250 3.0250 10.2060 10.2060 10.6234 10.6234 11.7791 11.7791 12.2113 12.2113 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 ( 4434 PWs) bands (ev): -15.7248 -15.7248 -13.8352 -13.8352 -2.7203 -2.7203 -1.4616 -1.4616 -1.0999 -1.0999 2.6541 2.6541 2.6937 2.6937 3.1114 3.1114 10.0700 10.0700 11.1331 11.1331 12.4194 12.4194 13.1432 13.1432 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 ( 4407 PWs) bands (ev): -15.6795 -15.6795 -13.8457 -13.8457 -2.8649 -2.8649 -1.6707 -1.6707 -1.1777 -1.1777 2.5392 2.5392 2.8760 2.8760 3.0829 3.0829 10.4017 10.4017 11.3639 11.3639 12.4399 12.4399 13.5957 13.5957 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 ( 4421 PWs) bands (ev): -15.7048 -15.7048 -13.8582 -13.8582 -2.7296 -2.7296 -1.4154 -1.4154 -1.0228 -1.0228 2.6121 2.6121 2.6738 2.6738 2.7603 2.7603 10.0482 10.0482 11.7342 11.7342 12.7405 12.7405 12.8303 12.8303 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 ( 4421 PWs) bands (ev): -15.7251 -15.7251 -13.8532 -13.8532 -2.6599 -2.6599 -1.3674 -1.3674 -0.9269 -0.9269 2.4912 2.4912 2.5335 2.5335 2.9768 2.9768 10.2672 10.2672 11.4818 11.4818 12.4270 12.4270 12.6407 12.6407 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 ( 4434 PWs) bands (ev): -15.7248 -15.7248 -13.8352 -13.8352 -2.7203 -2.7203 -1.4616 -1.4616 -1.0999 -1.0999 2.6541 2.6541 2.6937 2.6937 3.1114 3.1114 10.0700 10.0700 11.1331 11.1331 12.4194 12.4194 13.1432 13.1432 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 ( 4425 PWs) bands (ev): -15.7044 -15.7044 -13.8173 -13.8173 -2.8855 -2.8855 -1.6489 -1.6489 -1.2909 -1.2909 2.9049 2.9049 2.9997 2.9997 3.0789 3.0789 9.4661 9.4661 11.3518 11.3518 12.7035 12.7035 13.7662 13.7662 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 ( 4410 PWs) bands (ev): -15.6795 -15.6795 -13.8122 -13.8122 -3.0105 -3.0105 -1.8335 -1.8335 -1.3419 -1.3419 2.7627 2.7627 3.1626 3.1626 3.2579 3.2579 9.6207 9.6207 11.5328 11.5328 12.3157 12.3157 14.5713 14.5714 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 ( 4413 PWs) bands (ev): -15.6684 -15.6684 -13.8247 -13.8247 -2.9898 -2.9898 -1.8641 -1.8641 -1.2908 -1.2908 2.5710 2.5710 3.1123 3.1123 3.2916 3.2916 10.3940 10.3940 11.3472 11.3472 12.0085 12.0085 14.2493 14.2493 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 ( 4407 PWs) bands (ev): -15.6795 -15.6795 -13.8457 -13.8457 -2.8649 -2.8649 -1.6707 -1.6707 -1.1777 -1.1777 2.5392 2.5392 2.8760 2.8760 3.0829 3.0829 10.4017 10.4017 11.3639 11.3639 12.4399 12.4399 13.5957 13.5957 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 ( 4424 PWs) bands (ev): -15.6793 -15.6793 -13.8727 -13.8727 -2.7834 -2.7834 -1.4817 -1.4817 -1.0082 -1.0082 2.5198 2.5198 2.5776 2.5776 2.7958 2.7958 10.1736 10.1736 11.9149 11.9149 12.8393 12.8393 13.3000 13.3000 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 ( 4407 PWs) bands (ev): -15.6795 -15.6795 -13.8457 -13.8457 -2.8649 -2.8649 -1.6707 -1.6707 -1.1777 -1.1777 2.5392 2.5392 2.8760 2.8760 3.0829 3.0829 10.4017 10.4017 11.3639 11.3639 12.4399 12.4399 13.5957 13.5957 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 ( 4410 PWs) bands (ev): -15.6795 -15.6795 -13.8122 -13.8122 -3.0105 -3.0105 -1.8335 -1.8335 -1.3419 -1.3419 2.7627 2.7627 3.1626 3.1626 3.2579 3.2579 9.6207 9.6207 11.5328 11.5328 12.3157 12.3157 14.5713 14.5714 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 ( 4400 PWs) bands (ev): -15.6793 -15.6793 -13.7973 -13.7973 -3.0907 -3.0907 -1.8759 -1.8759 -1.4087 -1.4087 2.9745 2.9745 3.1279 3.1279 3.3683 3.3683 9.2131 9.2131 11.2170 11.2170 13.2414 13.2414 14.8461 14.8462 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 ( 4407 PWs) bands (ev): -15.6733 -15.6733 -13.8342 -13.8342 -2.9416 -2.9416 -1.7405 -1.7405 -1.2803 -1.2803 2.7419 2.7419 2.8488 2.8488 3.1797 3.1797 10.0345 10.0345 11.9289 11.9289 12.1848 12.1848 13.7952 13.7952 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 ( 4407 PWs) bands (ev): -15.6795 -15.6795 -13.8457 -13.8457 -2.8649 -2.8649 -1.6707 -1.6707 -1.1777 -1.1777 2.5392 2.5392 2.8760 2.8760 3.0829 3.0829 10.4017 10.4017 11.3639 11.3639 12.4399 12.4399 13.5957 13.5957 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 ( 4431 PWs) bands (ev): -15.6824 -15.6824 -13.8506 -13.8506 -2.8299 -2.8299 -1.6411 -1.6411 -1.1258 -1.1258 2.5565 2.5565 2.6198 2.6198 3.1958 3.1958 10.8105 10.8105 11.1232 11.1232 12.5773 12.5773 13.3235 13.3235 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 ( 4413 PWs) bands (ev): -15.6684 -15.6684 -13.8247 -13.8247 -2.9898 -2.9898 -1.8641 -1.8641 -1.2908 -1.2908 2.5710 2.5710 3.1123 3.1123 3.2916 3.2916 10.3940 10.3940 11.3472 11.3472 12.0085 12.0085 14.2493 14.2493 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 7.2139 ev ! total energy = -88.37167947 Ry Harris-Foulkes estimate = -88.37167947 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.17489010 Ry hartree contribution = 24.40809755 Ry xc contribution = -16.01334165 Ry ewald contribution = -64.59154527 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsF.save init_run : 0.86s CPU 1.02s WALL ( 1 calls) electrons : 20.20s CPU 20.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.67s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.34s CPU 17.84s WALL ( 8 calls) sum_band : 2.09s CPU 2.13s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.82s CPU 0.82s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 748 calls) cegterg : 15.86s CPU 16.14s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.03s WALL ( 352 calls) addusdens : 0.03s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 11.62s CPU 11.95s WALL ( 1623 calls) s_psi : 0.14s CPU 0.15s WALL ( 1623 calls) g_psi : 0.03s CPU 0.02s WALL ( 1227 calls) cdiaghg : 3.68s CPU 3.62s WALL ( 1579 calls) cegterg:over : 0.29s CPU 0.31s WALL ( 1227 calls) cegterg:upda : 0.28s CPU 0.28s WALL ( 1227 calls) cegterg:last : 0.12s CPU 0.11s WALL ( 353 calls) cdiaghg:chol : 0.19s CPU 0.21s WALL ( 1579 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1579 calls) cdiaghg:para : 0.28s CPU 0.26s WALL ( 3158 calls) Called by h_psi: h_psi:vloc : 10.65s CPU 11.03s WALL ( 1623 calls) h_psi:vnl : 0.96s CPU 0.91s WALL ( 1623 calls) add_vuspsi : 0.61s CPU 0.56s WALL ( 1623 calls) General routines calbec : 0.48s CPU 0.43s WALL ( 1975 calls) fft : 0.03s CPU 0.04s WALL ( 167 calls) fftw : 11.89s CPU 12.28s WALL ( 115072 calls) Parallel routines fft_scatter : 4.00s CPU 4.16s WALL ( 115239 calls) PWSCF : 22.57s CPU 25.39s WALL This run was terminated on: 17:38:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=