Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 3:37 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 38 25 7 922 492 79 Max 39 26 8 925 507 84 Sum 1369 913 265 33223 17933 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.4306 a.u. unit-cell volume = 423.7009 (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 = 46.0000 Ry charge density cutoff = 278.0000 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)= 8.430593 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 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: 33223 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17933 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 128, 24) NL pseudopotentials 0.07 Mb ( 64, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 925) G-vector shells 0.00 Mb ( 278) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 128, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 15.98116, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 28.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 3.4 total cpu time spent up to now is 7.0 secs total energy = -93.64205110 Ry Harris-Foulkes estimate = -93.68789981 Ry estimated scf accuracy < 0.07227090 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 3.6 total cpu time spent up to now is 9.0 secs total energy = -93.66216393 Ry Harris-Foulkes estimate = -93.67433726 Ry estimated scf accuracy < 0.02350053 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.8 total cpu time spent up to now is 10.8 secs total energy = -93.66743715 Ry Harris-Foulkes estimate = -93.66720551 Ry estimated scf accuracy < 0.00037514 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.34E-06, avg # of iterations = 9.3 total cpu time spent up to now is 14.2 secs total energy = -93.66751253 Ry Harris-Foulkes estimate = -93.66751085 Ry estimated scf accuracy < 0.00000541 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 2.3 total cpu time spent up to now is 15.9 secs total energy = -93.66751446 Ry Harris-Foulkes estimate = -93.66751358 Ry estimated scf accuracy < 0.00000066 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.7 secs total energy = -93.66751474 Ry Harris-Foulkes estimate = -93.66751478 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -26.3604 -26.3604 -11.2591 -11.2591 -10.0009 -10.0009 -9.7346 -9.7346 -9.7346 -9.7346 0.7662 0.7662 0.8894 0.8894 0.8894 0.8894 6.0092 6.0092 9.2072 9.2072 9.2072 9.2072 9.2099 9.2099 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 ( 2199 PWs) bands (ev): -26.3584 -26.3584 -11.2979 -11.2979 -9.9857 -9.9857 -9.7363 -9.7363 -9.7028 -9.7028 0.5909 0.5909 0.7644 0.7644 0.8250 0.8250 6.4854 6.4854 9.0681 9.0681 9.4583 9.4583 9.4593 9.4593 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 ( 2220 PWs) bands (ev): -26.3542 -26.3542 -11.3774 -11.3774 -9.9656 -9.9656 -9.7403 -9.7403 -9.6250 -9.6250 0.1539 0.1539 0.6150 0.6150 0.6866 0.6866 7.5318 7.5318 9.0194 9.0194 10.1578 10.1578 10.1584 10.1584 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 ( 2232 PWs) bands (ev): -26.3507 -26.3507 -11.4350 -11.4350 -9.9575 -9.9575 -9.7434 -9.7434 -9.5602 -9.5602 -0.1524 -0.1524 0.5099 0.5099 0.5814 0.5814 8.3079 8.3079 9.3329 9.3329 11.0892 11.0892 11.0911 11.0911 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 ( 2199 PWs) bands (ev): -26.3584 -26.3584 -11.2979 -11.2979 -9.9857 -9.9857 -9.7363 -9.7363 -9.7028 -9.7028 0.5909 0.5909 0.7644 0.7644 0.8250 0.8250 6.4854 6.4854 9.0681 9.0681 9.4583 9.4583 9.4593 9.4593 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 ( 2213 PWs) bands (ev): -26.3578 -26.3578 -11.2980 -11.2980 -9.9888 -9.9888 -9.7448 -9.7448 -9.6958 -9.6958 0.5121 0.5121 0.7668 0.7668 0.8362 0.8362 6.5982 6.5983 8.7024 8.7024 9.7175 9.7175 9.7222 9.7222 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 ( 2229 PWs) bands (ev): -26.3544 -26.3544 -11.3377 -11.3377 -9.9818 -9.9818 -9.7513 -9.7513 -9.6602 -9.6602 0.2326 0.2326 0.6523 0.6523 0.7321 0.7321 7.4044 7.4044 8.4977 8.4977 10.2843 10.2843 10.4015 10.4015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2225 PWs) bands (ev): -26.3507 -26.3507 -11.3836 -11.3836 -9.9758 -9.9758 -9.7562 -9.7562 -9.6154 -9.6154 -0.0136 -0.0136 0.5108 0.5108 0.6059 0.6059 8.2715 8.2715 8.8979 8.8979 10.9013 10.9013 11.2909 11.2911 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 ( 2247 PWs) bands (ev): -26.3495 -26.3495 -11.4025 -11.4025 -9.9747 -9.9747 -9.7586 -9.7586 -9.5914 -9.5914 -0.0952 -0.0952 0.4736 0.4736 0.5521 0.5521 8.5384 8.5384 9.3209 9.3209 11.0499 11.0499 11.2408 11.2409 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 ( 2225 PWs) bands (ev): -26.3518 -26.3518 -11.3829 -11.3829 -9.9754 -9.9754 -9.7544 -9.7544 -9.6096 -9.6096 0.0388 0.0388 0.5461 0.5461 0.6198 0.6198 8.0824 8.0824 8.9482 8.9482 10.3696 10.3696 10.9252 10.9252 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 ( 2235 PWs) bands (ev): -26.3558 -26.3558 -11.3372 -11.3372 -9.9782 -9.9782 -9.7450 -9.7450 -9.6602 -9.6602 0.3322 0.3322 0.6678 0.6678 0.7538 0.7538 7.1206 7.1206 8.8469 8.8469 9.6916 9.6916 10.1584 10.1584 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 ( 2220 PWs) bands (ev): -26.3542 -26.3542 -11.3774 -11.3774 -9.9656 -9.9656 -9.7403 -9.7403 -9.6250 -9.6250 0.1539 0.1539 0.6150 0.6150 0.6866 0.6866 7.5318 7.5318 9.0194 9.0194 10.1578 10.1578 10.1584 10.1584 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 ( 2229 PWs) bands (ev): -26.3544 -26.3544 -11.3377 -11.3377 -9.9818 -9.9818 -9.7513 -9.7513 -9.6602 -9.6602 0.2326 0.2326 0.6523 0.6523 0.7321 0.7321 7.4044 7.4044 8.4977 8.4977 10.2843 10.2843 10.4015 10.4015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2241 PWs) bands (ev): -26.3523 -26.3523 -11.2931 -11.2931 -10.0054 -10.0054 -9.7681 -9.7681 -9.7070 -9.7070 0.1718 0.1718 0.6612 0.6612 0.7371 0.7371 7.7675 7.7675 7.9132 7.9132 10.5987 10.5988 11.0445 11.0445 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 ( 2239 PWs) bands (ev): -26.3494 -26.3494 -11.2770 -11.2770 -10.0197 -10.0197 -9.7829 -9.7829 -9.7249 -9.7249 0.1331 0.1331 0.5511 0.5511 0.6479 0.6479 7.8689 7.8689 8.6155 8.6155 11.0150 11.0150 11.1431 11.1431 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 ( 2247 PWs) bands (ev): -26.3480 -26.3480 -11.3024 -11.3024 -10.0217 -10.0217 -9.7936 -9.7936 -9.6828 -9.6828 0.1424 0.1424 0.3865 0.3865 0.5639 0.5639 8.3223 8.3223 9.4687 9.4687 10.5895 10.5895 10.9485 10.9486 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 ( 2243 PWs) bands (ev): -26.3491 -26.3491 -11.3498 -11.3498 -10.0034 -10.0034 -9.7794 -9.7794 -9.6310 -9.6310 0.0540 0.0540 0.4428 0.4428 0.5434 0.5434 8.6642 8.6642 9.1488 9.1488 10.4849 10.4849 10.9850 10.9850 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 ( 2225 PWs) bands (ev): -26.3518 -26.3518 -11.3829 -11.3829 -9.9754 -9.9754 -9.7544 -9.7544 -9.6096 -9.6096 0.0388 0.0388 0.5461 0.5461 0.6198 0.6198 8.0824 8.0824 8.9482 8.9482 10.3696 10.3696 10.9252 10.9252 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 ( 2232 PWs) bands (ev): -26.3507 -26.3507 -11.4350 -11.4350 -9.9575 -9.9575 -9.7434 -9.7434 -9.5602 -9.5602 -0.1524 -0.1524 0.5099 0.5099 0.5814 0.5814 8.3079 8.3079 9.3329 9.3329 11.0892 11.0892 11.0911 11.0911 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 ( 2225 PWs) bands (ev): -26.3507 -26.3507 -11.3836 -11.3836 -9.9758 -9.9758 -9.7562 -9.7562 -9.6154 -9.6154 -0.0136 -0.0136 0.5108 0.5108 0.6059 0.6059 8.2715 8.2715 8.8979 8.8979 10.9013 10.9013 11.2909 11.2914 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 ( 2239 PWs) bands (ev): -26.3494 -26.3494 -11.2770 -11.2770 -10.0197 -10.0197 -9.7829 -9.7829 -9.7249 -9.7249 0.1331 0.1331 0.5511 0.5511 0.6479 0.6479 7.8689 7.8689 8.6155 8.6155 11.0150 11.0150 11.1431 11.1431 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 ( 2245 PWs) bands (ev): -26.3479 -26.3479 -11.1880 -11.1880 -10.0665 -10.0665 -9.8198 -9.8198 -9.7870 -9.7870 0.1735 0.1735 0.5992 0.5992 0.6751 0.6751 7.4437 7.4437 8.9136 8.9136 10.9585 10.9585 11.0088 11.0088 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 ( 2241 PWs) bands (ev): -26.3473 -26.3473 -11.2002 -11.2002 -10.0689 -10.0689 -9.8269 -9.8269 -9.7636 -9.7636 0.2219 0.2219 0.4933 0.4933 0.6161 0.6161 7.6487 7.6487 9.4864 9.4864 10.4312 10.4312 11.2107 11.2107 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 ( 2247 PWs) bands (ev): -26.3480 -26.3480 -11.3024 -11.3024 -10.0217 -10.0217 -9.7936 -9.7936 -9.6828 -9.6828 0.1424 0.1424 0.3865 0.3865 0.5639 0.5639 8.3223 8.3223 9.4687 9.4687 10.5895 10.5895 10.9485 10.9485 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 ( 2247 PWs) bands (ev): -26.3495 -26.3495 -11.4025 -11.4025 -9.9747 -9.9747 -9.7586 -9.7586 -9.5914 -9.5914 -0.0952 -0.0952 0.4736 0.4736 0.5521 0.5521 8.5384 8.5384 9.3209 9.3209 11.0499 11.0499 11.2408 11.2409 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 ( 2229 PWs) bands (ev): -26.3544 -26.3544 -11.3377 -11.3377 -9.9818 -9.9818 -9.7513 -9.7513 -9.6602 -9.6602 0.2326 0.2326 0.6523 0.6523 0.7321 0.7321 7.4044 7.4044 8.4977 8.4977 10.2843 10.2843 10.4015 10.4015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2235 PWs) bands (ev): -26.3558 -26.3558 -11.3372 -11.3372 -9.9782 -9.9782 -9.7450 -9.7450 -9.6602 -9.6602 0.3322 0.3322 0.6678 0.6678 0.7538 0.7538 7.1206 7.1206 8.8469 8.8469 9.6916 9.6917 10.1584 10.1584 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 ( 2235 PWs) bands (ev): -26.3512 -26.3512 -11.3376 -11.3376 -9.9935 -9.9935 -9.7674 -9.7674 -9.6566 -9.6566 0.1055 0.1055 0.5625 0.5625 0.6386 0.6386 8.1740 8.1740 8.3661 8.3661 10.8216 10.8217 10.8650 10.8650 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 ( 2235 PWs) bands (ev): -26.3487 -26.3487 -11.3361 -11.3361 -10.0050 -10.0050 -9.7845 -9.7845 -9.6492 -9.6492 0.0665 0.0665 0.4499 0.4499 0.5420 0.5420 8.6171 8.6171 9.0068 9.0068 10.6122 10.6122 11.1542 11.1543 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 ( 2225 PWs) bands (ev): -26.3507 -26.3507 -11.3836 -11.3836 -9.9758 -9.9758 -9.7562 -9.7562 -9.6154 -9.6154 -0.0136 -0.0136 0.5108 0.5108 0.6059 0.6059 8.2715 8.2715 8.8979 8.8979 10.9013 10.9013 11.2909 11.2909 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 ( 2225 PWs) bands (ev): -26.3518 -26.3518 -11.3829 -11.3829 -9.9754 -9.9754 -9.7544 -9.7544 -9.6096 -9.6096 0.0388 0.0388 0.5461 0.5461 0.6198 0.6198 8.0824 8.0824 8.9482 8.9482 10.3696 10.3696 10.9252 10.9253 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 ( 2235 PWs) bands (ev): -26.3512 -26.3512 -11.3376 -11.3376 -9.9935 -9.9935 -9.7674 -9.7674 -9.6566 -9.6566 0.1055 0.1055 0.5625 0.5625 0.6386 0.6386 8.1740 8.1740 8.3661 8.3661 10.8216 10.8216 10.8650 10.8651 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 ( 2239 PWs) bands (ev): -26.3494 -26.3494 -11.2770 -11.2770 -10.0197 -10.0197 -9.7829 -9.7829 -9.7249 -9.7249 0.1331 0.1331 0.5511 0.5511 0.6479 0.6479 7.8689 7.8689 8.6155 8.6155 11.0150 11.0151 11.1431 11.1432 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 0.4124-0.7582 ( 2227 PWs) bands (ev): -26.3477 -26.3477 -11.2448 -11.2448 -10.0464 -10.0464 -9.8175 -9.8175 -9.7248 -9.7248 0.2028 0.2028 0.4801 0.4801 0.5581 0.5581 7.9690 7.9690 9.3091 9.3091 10.3414 10.3414 11.2489 11.2490 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 ( 2225 PWs) bands (ev): -26.3474 -26.3474 -11.2720 -11.2720 -10.0416 -10.0416 -9.8197 -9.8197 -9.6872 -9.6872 0.2539 0.2539 0.3587 0.3587 0.5006 0.5006 8.5592 8.5592 9.2522 9.2522 10.3121 10.3121 10.7170 10.7170 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 ( 2235 PWs) bands (ev): -26.3487 -26.3487 -11.3361 -11.3361 -10.0050 -10.0050 -9.7845 -9.7845 -9.6492 -9.6492 0.0665 0.0665 0.4499 0.4499 0.5420 0.5420 8.6171 8.6171 9.0068 9.0068 10.6122 10.6122 11.1542 11.1542 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 ( 2247 PWs) bands (ev): -26.3495 -26.3495 -11.4025 -11.4025 -9.9747 -9.9747 -9.7586 -9.7586 -9.5914 -9.5914 -0.0952 -0.0952 0.4736 0.4736 0.5521 0.5521 8.5384 8.5384 9.3209 9.3209 11.0499 11.0499 11.2408 11.2409 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 ( 2235 PWs) bands (ev): -26.3487 -26.3487 -11.3361 -11.3361 -10.0050 -10.0050 -9.7845 -9.7845 -9.6492 -9.6492 0.0665 0.0665 0.4499 0.4499 0.5420 0.5420 8.6171 8.6171 9.0068 9.0068 10.6122 10.6122 11.1542 11.1542 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 ( 2227 PWs) bands (ev): -26.3477 -26.3477 -11.2448 -11.2448 -10.0464 -10.0464 -9.8175 -9.8175 -9.7248 -9.7248 0.2028 0.2028 0.4801 0.4801 0.5581 0.5581 7.9690 7.9690 9.3091 9.3091 10.3414 10.3414 11.2490 11.2490 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 ( 2241 PWs) bands (ev): -26.3473 -26.3473 -11.2002 -11.2002 -10.0689 -10.0689 -9.8269 -9.8269 -9.7636 -9.7636 0.2219 0.2219 0.4933 0.4933 0.6161 0.6161 7.6487 7.6487 9.4864 9.4864 10.4312 10.4312 11.2107 11.2107 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 ( 2247 PWs) bands (ev): -26.3480 -26.3480 -11.3024 -11.3024 -10.0217 -10.0217 -9.7936 -9.7936 -9.6828 -9.6828 0.1424 0.1424 0.3865 0.3865 0.5639 0.5639 8.3223 8.3223 9.4687 9.4687 10.5895 10.5895 10.9485 10.9486 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 ( 2235 PWs) bands (ev): -26.3487 -26.3487 -11.3361 -11.3361 -10.0050 -10.0050 -9.7845 -9.7845 -9.6492 -9.6492 0.0665 0.0665 0.4499 0.4499 0.5420 0.5420 8.6171 8.6171 9.0068 9.0068 10.6122 10.6122 11.1542 11.1542 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 ( 2243 PWs) bands (ev): -26.3491 -26.3491 -11.3498 -11.3498 -10.0034 -10.0034 -9.7794 -9.7794 -9.6310 -9.6310 0.0540 0.0540 0.4428 0.4428 0.5434 0.5434 8.6642 8.6642 9.1488 9.1488 10.4849 10.4849 10.9850 10.9850 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 ( 2225 PWs) bands (ev): -26.3474 -26.3474 -11.2720 -11.2720 -10.0416 -10.0416 -9.8197 -9.8197 -9.6872 -9.6872 0.2539 0.2539 0.3587 0.3587 0.5006 0.5006 8.5592 8.5592 9.2522 9.2522 10.3121 10.3121 10.7170 10.7170 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 1.8921 ev ! total energy = -93.66751475 Ry Harris-Foulkes estimate = -93.66751475 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.98134083 Ry hartree contribution = 20.02046818 Ry xc contribution = -22.19868484 Ry ewald contribution = -61.50795726 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file KCl.save init_run : 0.62s CPU 0.78s WALL ( 1 calls) electrons : 15.48s CPU 16.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.52s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.86s CPU 13.90s WALL ( 8 calls) sum_band : 2.31s CPU 2.34s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.28s CPU 0.30s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 748 calls) cegterg : 12.38s CPU 12.64s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.70s WALL ( 352 calls) addusdens : 0.17s CPU 0.18s WALL ( 8 calls) Called by *egterg: h_psi : 7.86s CPU 8.03s WALL ( 1810 calls) s_psi : 0.24s CPU 0.24s WALL ( 1810 calls) g_psi : 0.01s CPU 0.01s WALL ( 1414 calls) cdiaghg : 4.04s CPU 4.09s WALL ( 1722 calls) cegterg:over : 0.24s CPU 0.23s WALL ( 1414 calls) cegterg:upda : 0.18s CPU 0.19s WALL ( 1414 calls) cegterg:last : 0.06s CPU 0.07s WALL ( 357 calls) cdiaghg:chol : 0.20s CPU 0.22s WALL ( 1722 calls) cdiaghg:inve : 0.07s CPU 0.05s WALL ( 1722 calls) cdiaghg:para : 0.26s CPU 0.29s WALL ( 3444 calls) Called by h_psi: h_psi:vloc : 7.34s CPU 7.48s WALL ( 1810 calls) h_psi:vnl : 0.52s CPU 0.55s WALL ( 1810 calls) add_vuspsi : 0.31s CPU 0.31s WALL ( 1810 calls) General routines calbec : 0.26s CPU 0.30s WALL ( 2162 calls) fft : 0.04s CPU 0.05s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 8.05s CPU 8.26s WALL ( 113284 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.90s CPU 3.02s WALL ( 113590 calls) PWSCF : 18.49s CPU 22.29s WALL This run was terminated on: 17: 4: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=