Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44:57 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 57 23 7 1723 452 75 Max 58 24 8 1729 468 79 Sum 2065 847 253 62079 16529 2733 bravais-lattice index = 14 lattice parameter (alat) = 8.4985 a.u. unit-cell volume = 434.0181 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 8.498474 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Hg 12.00 200.59000 Hg( 1.00) Te 6.00 127.60000 Te( 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: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 116, 26) NL pseudopotentials 0.06 Mb ( 58, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1724) G-vector shells 0.00 Mb ( 435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 116, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 17.99970, 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: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 4.4 total cpu time spent up to now is 6.1 secs total energy = -128.20113313 Ry Harris-Foulkes estimate = -128.22652314 Ry estimated scf accuracy < 0.03474196 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.6 secs total energy = -128.21073788 Ry Harris-Foulkes estimate = -128.22398155 Ry estimated scf accuracy < 0.02312946 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.0 secs total energy = -128.21642330 Ry Harris-Foulkes estimate = -128.21651690 Ry estimated scf accuracy < 0.00034117 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.90E-06, avg # of iterations = 4.6 total cpu time spent up to now is 11.3 secs total energy = -128.21661241 Ry Harris-Foulkes estimate = -128.21662953 Ry estimated scf accuracy < 0.00004847 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 2.2 total cpu time spent up to now is 12.6 secs total energy = -128.21661673 Ry Harris-Foulkes estimate = -128.21661872 Ry estimated scf accuracy < 0.00000324 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 4.0 total cpu time spent up to now is 14.7 secs total energy = -128.21661939 Ry Harris-Foulkes estimate = -128.21662023 Ry estimated scf accuracy < 0.00000190 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 1.0 total cpu time spent up to now is 15.8 secs total energy = -128.21661931 Ry Harris-Foulkes estimate = -128.21661949 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 17.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -4.8521 -4.8521 -0.9081 -0.9081 -0.9081 -0.9081 0.8828 0.8828 0.8828 0.8828 0.9139 0.9139 5.0271 5.0271 5.1489 5.1489 6.1730 6.1730 6.1730 6.1730 12.6004 12.6004 13.9694 13.9694 13.9694 13.9694 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 0.0000 0.1750 ( 2055 PWs) bands (ev): -4.7182 -4.7182 -0.9217 -0.9217 -0.9102 -0.9102 0.8227 0.8227 0.8773 0.8773 0.9183 0.9183 3.6818 3.6818 5.5650 5.5650 6.2732 6.2732 7.1809 7.1809 11.6553 11.6553 12.7216 12.7216 13.1545 13.1545 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 0.3499 ( 2072 PWs) bands (ev): -4.3741 -4.3741 -0.9544 -0.9544 -0.9215 -0.9215 0.6734 0.6734 0.8704 0.8704 0.9050 0.9050 2.3450 2.3450 5.9231 5.9231 6.5238 6.5238 8.3117 8.3117 10.3584 10.3584 11.2691 11.2691 11.7982 11.7982 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 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2066 PWs) bands (ev): -4.0329 -4.0329 -0.9824 -0.9824 -0.9436 -0.9436 0.4690 0.4690 0.8361 0.8361 0.8698 0.8698 1.6684 1.6684 6.2399 6.2399 6.7647 6.7647 8.8971 8.8971 9.5959 9.5959 10.3389 10.3389 10.9570 10.9570 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 0.1650-0.0583 ( 2055 PWs) bands (ev): -4.7182 -4.7182 -0.9217 -0.9217 -0.9102 -0.9102 0.8227 0.8227 0.8773 0.8773 0.9183 0.9183 3.6818 3.6818 5.5650 5.5650 6.2732 6.2732 7.1809 7.1809 11.6553 11.6553 12.7216 12.7216 13.1545 13.1545 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 0.1650 0.1166 ( 2045 PWs) bands (ev): -4.6812 -4.6812 -0.9244 -0.9244 -0.9053 -0.9053 0.8007 0.8007 0.8845 0.8845 0.9275 0.9275 3.7724 3.7724 5.2309 5.2309 5.9380 5.9380 7.6532 7.6532 11.1523 11.1523 12.9329 12.9329 13.0029 13.0029 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 0.1650 0.2916 ( 2055 PWs) bands (ev): -4.4282 -4.4282 -0.9339 -0.9339 -0.9044 -0.9044 0.7176 0.7176 0.8697 0.8697 0.9467 0.9467 2.8238 2.8238 5.3234 5.3234 5.9642 5.9642 7.9539 7.9539 10.5985 10.5985 12.0855 12.0855 12.7525 12.7525 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 0.1650 0.4666 ( 2064 PWs) bands (ev): -4.1045 -4.1045 -0.9473 -0.9473 -0.8979 -0.8979 0.6078 0.6078 0.8524 0.8524 0.9345 0.9345 1.9210 1.9210 5.5914 5.5914 6.0129 6.0129 7.8532 7.8532 10.3639 10.3639 11.5611 11.5611 12.2001 12.2001 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 0.1650-0.5832 ( 2056 PWs) bands (ev): -3.9811 -3.9811 -0.9659 -0.9659 -0.8901 -0.8901 0.5264 0.5264 0.8598 0.8598 0.9076 0.9076 1.6956 1.6956 5.3943 5.3943 6.2797 6.2797 8.2453 8.2453 9.9616 9.9616 10.9882 10.9882 12.2641 12.2641 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 0.1650-0.4082 ( 2067 PWs) bands (ev): -4.1929 -4.1929 -0.9672 -0.9672 -0.8974 -0.8974 0.6038 0.6038 0.8596 0.8596 0.9417 0.9417 2.1411 2.1411 5.1099 5.1099 6.5793 6.5793 8.7635 8.7635 9.7659 9.7659 10.9165 10.9165 12.3664 12.3664 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2055 PWs) bands (ev): -4.5211 -4.5211 -0.9432 -0.9432 -0.9057 -0.9057 0.7362 0.7362 0.8676 0.8676 0.9349 0.9349 2.9872 2.9872 5.2399 5.2399 6.4526 6.4526 8.1598 8.1598 10.6382 10.6382 11.7037 11.7037 12.4774 12.4774 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 0.7395 0.7395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2072 PWs) bands (ev): -4.3741 -4.3741 -0.9544 -0.9544 -0.9215 -0.9215 0.6733 0.6733 0.8704 0.8704 0.9050 0.9050 2.3450 2.3450 5.9231 5.9231 6.5238 6.5238 8.3117 8.3117 10.3584 10.3584 11.2691 11.2691 11.7982 11.7982 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 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2055 PWs) bands (ev): -4.4282 -4.4282 -0.9339 -0.9339 -0.9044 -0.9044 0.7176 0.7176 0.8697 0.8697 0.9467 0.9467 2.8238 2.8238 5.3234 5.3234 5.9642 5.9642 7.9539 7.9539 10.5985 10.5985 12.0855 12.0855 12.7525 12.7525 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 0.3299 0.2333 ( 2056 PWs) bands (ev): -4.3257 -4.3257 -0.8981 -0.8981 -0.8674 -0.8674 0.7661 0.7661 0.8763 0.8763 0.9886 0.9886 3.1072 3.1072 4.7234 4.7234 5.3891 5.3891 6.5946 6.5946 11.9882 11.9882 12.0535 12.0535 13.2634 13.2634 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2070 PWs) bands (ev): -4.1359 -4.1359 -0.9066 -0.9066 -0.7730 -0.7730 0.8150 0.8150 0.8944 0.8944 1.0292 1.0292 2.5267 2.5267 4.5947 4.5947 5.0836 5.0836 6.1212 6.1212 11.7878 11.7878 12.8255 12.8255 13.3653 13.3653 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 0.3299-0.6415 ( 2074 PWs) bands (ev): -3.9932 -3.9932 -0.9320 -0.9320 -0.7380 -0.7380 0.7198 0.7198 0.9545 0.9545 1.0618 1.0618 2.0604 2.0604 3.9935 3.9935 5.4145 5.4145 6.8699 6.8699 11.4573 11.4573 12.4952 12.4952 13.4985 13.4985 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 0.3299-0.4666 ( 2059 PWs) bands (ev): -4.0165 -4.0165 -0.9600 -0.9600 -0.8152 -0.8152 0.6037 0.6037 0.9026 0.9026 1.0006 1.0006 2.1134 2.1134 4.0766 4.0766 6.0986 6.0986 7.8451 7.8451 10.6726 10.6726 11.5633 11.5633 12.9460 12.9460 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 0.3299-0.2916 ( 2067 PWs) bands (ev): -4.1929 -4.1929 -0.9672 -0.9672 -0.8974 -0.8974 0.6038 0.6038 0.8596 0.8596 0.9417 0.9417 2.1411 2.1411 5.1099 5.1099 6.5793 6.5793 8.7635 8.7635 9.7659 9.7659 10.9165 10.9165 12.3664 12.3664 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2066 PWs) bands (ev): -4.0329 -4.0329 -0.9824 -0.9824 -0.9436 -0.9436 0.4690 0.4690 0.8361 0.8361 0.8698 0.8698 1.6684 1.6684 6.2399 6.2399 6.7647 6.7647 8.8971 8.8971 9.5959 9.5959 10.3389 10.3389 10.9570 10.9570 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 0.4949-0.0000 ( 2064 PWs) bands (ev): -4.1045 -4.1045 -0.9473 -0.9473 -0.8979 -0.8979 0.6078 0.6078 0.8524 0.8524 0.9345 0.9345 1.9210 1.9210 5.5914 5.5914 6.0129 6.0129 7.8532 7.8532 10.3639 10.3639 11.5611 11.5611 12.2001 12.2001 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 0.4949 0.1750 ( 2070 PWs) bands (ev): -4.1359 -4.1359 -0.9066 -0.9066 -0.7730 -0.7730 0.8150 0.8150 0.8944 0.8944 1.0292 1.0292 2.5267 2.5267 4.5947 4.5947 5.0836 5.0836 6.1212 6.1212 11.7878 11.7878 12.8255 12.8255 13.3653 13.3653 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 0.4949 0.3499 ( 2064 PWs) bands (ev): -4.1108 -4.1108 -0.8917 -0.8917 -0.6408 -0.6408 0.8695 0.8695 1.0612 1.0612 1.1628 1.1628 2.9000 2.9000 4.2512 4.2512 4.3457 4.3457 4.9361 4.9361 11.5240 11.5240 13.9468 13.9468 14.7194 14.7194 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 0.4949-0.6999 ( 2075 PWs) bands (ev): -4.0508 -4.0508 -0.9018 -0.9018 -0.6203 -0.6203 0.8338 0.8338 1.0389 1.0389 1.2836 1.2836 2.9226 2.9226 3.0841 3.0841 4.7233 4.7233 5.6275 5.6275 11.7133 11.7133 13.6026 13.6026 14.6978 14.6990 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 0.4949-0.5249 ( 2074 PWs) bands (ev): -3.9932 -3.9932 -0.9320 -0.9320 -0.7380 -0.7380 0.7198 0.7198 0.9545 0.9545 1.0618 1.0618 2.0604 2.0604 3.9935 3.9935 5.4145 5.4145 6.8699 6.8699 11.4573 11.4573 12.4952 12.4952 13.4985 13.4985 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 0.4949-0.3499 ( 2056 PWs) bands (ev): -3.9811 -3.9811 -0.9659 -0.9659 -0.8901 -0.8901 0.5264 0.5264 0.8598 0.8598 0.9076 0.9076 1.6956 1.6956 5.3943 5.3943 6.2797 6.2797 8.2453 8.2453 9.9616 9.9616 10.9882 10.9882 12.2641 12.2641 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 = 0.1429 0.2474-0.1750 ( 2055 PWs) bands (ev): -4.4282 -4.4282 -0.9339 -0.9339 -0.9044 -0.9044 0.7176 0.7176 0.8697 0.8697 0.9467 0.9467 2.8238 2.8238 5.3234 5.3234 5.9642 5.9642 7.9539 7.9539 10.5985 10.5985 12.0855 12.0855 12.7525 12.7525 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 = 0.1429 0.2474-0.0000 ( 2055 PWs) bands (ev): -4.5211 -4.5211 -0.9432 -0.9432 -0.9057 -0.9057 0.7362 0.7362 0.8676 0.8676 0.9349 0.9349 2.9872 2.9872 5.2399 5.2399 6.4526 6.4526 8.1598 8.1598 10.6382 10.6382 11.7037 11.7037 12.4774 12.4774 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 0.7395 0.7395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2064 PWs) bands (ev): -4.2049 -4.2049 -0.9344 -0.9344 -0.8640 -0.8640 0.6829 0.6829 0.8643 0.8643 0.9852 0.9852 2.4576 2.4576 4.6950 4.6950 5.8754 5.8754 7.5245 7.5245 10.9692 10.9692 12.1073 12.1073 12.3900 12.3900 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 = 0.1429 0.2474-0.6999 ( 2072 PWs) bands (ev): -4.0088 -4.0088 -0.9453 -0.9453 -0.7954 -0.7954 0.6602 0.6602 0.8976 0.8976 1.0169 1.0169 2.0054 2.0054 4.5172 4.5172 5.2713 5.2713 7.8661 7.8661 10.4366 10.4366 12.4145 12.4145 12.9169 12.9169 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 = 0.1429 0.4124-0.2333 ( 2064 PWs) bands (ev): -4.1045 -4.1045 -0.9473 -0.9473 -0.8979 -0.8979 0.6078 0.6078 0.8524 0.8524 0.9345 0.9345 1.9210 1.9210 5.5914 5.5914 6.0129 6.0129 7.8532 7.8532 10.3639 10.3639 11.5611 11.5611 12.2001 12.2001 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 = 0.1429 0.4124-0.0583 ( 2067 PWs) bands (ev): -4.1929 -4.1929 -0.9672 -0.9672 -0.8974 -0.8974 0.6038 0.6038 0.8596 0.8596 0.9417 0.9417 2.1411 2.1411 5.1099 5.1099 6.5793 6.5793 8.7635 8.7635 9.7659 9.7659 10.9165 10.9165 12.3664 12.3664 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2064 PWs) bands (ev): -4.2049 -4.2049 -0.9344 -0.9344 -0.8640 -0.8640 0.6829 0.6829 0.8643 0.8643 0.9852 0.9852 2.4576 2.4576 4.6950 4.6950 5.8754 5.8754 7.5245 7.5245 10.9692 10.9692 12.1073 12.1073 12.3900 12.3900 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 = 0.1429 0.4124 0.2916 ( 2070 PWs) bands (ev): -4.1359 -4.1359 -0.9066 -0.9066 -0.7730 -0.7730 0.8150 0.8150 0.8944 0.8944 1.0292 1.0292 2.5267 2.5267 4.5947 4.5947 5.0836 5.0836 6.1212 6.1212 11.7878 11.7878 12.8255 12.8255 13.3653 13.3653 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 = 0.1429 0.4124-0.7582 ( 2082 PWs) bands (ev): -4.0389 -4.0389 -0.9146 -0.9146 -0.6765 -0.6765 0.7964 0.7964 0.9772 0.9772 1.1703 1.1703 2.5309 2.5309 3.8680 3.8680 4.2894 4.2894 6.6508 6.6508 11.9599 11.9599 12.2744 12.2744 14.1022 14.1022 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 = 0.1429 0.4124-0.5832 ( 2078 PWs) bands (ev): -3.9819 -3.9819 -0.9342 -0.9342 -0.6856 -0.6856 0.7276 0.7276 0.9587 0.9587 1.1902 1.1902 2.3931 2.3931 3.5757 3.5757 4.4236 4.4236 7.6162 7.6162 11.0111 11.0111 12.8228 12.8228 13.4291 13.4291 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 = 0.1429 0.4124-0.4082 ( 2072 PWs) bands (ev): -4.0088 -4.0088 -0.9453 -0.9453 -0.7954 -0.7954 0.6602 0.6602 0.8976 0.8976 1.0169 1.0169 2.0054 2.0054 4.5172 4.5172 5.2713 5.2713 7.8661 7.8661 10.4366 10.4366 12.4145 12.4145 12.9169 12.9169 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 = 0.1429-0.5774 0.1166 ( 2056 PWs) bands (ev): -3.9811 -3.9811 -0.9659 -0.9659 -0.8901 -0.8901 0.5264 0.5264 0.8598 0.8598 0.9076 0.9076 1.6956 1.6956 5.3943 5.3943 6.2797 6.2797 8.2453 8.2453 9.9616 9.9616 10.9882 10.9882 12.2641 12.2641 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 = 0.1429-0.5774 0.4666 ( 2072 PWs) bands (ev): -4.0088 -4.0088 -0.9453 -0.9453 -0.7954 -0.7954 0.6602 0.6602 0.8976 0.8976 1.0169 1.0169 2.0054 2.0054 4.5172 4.5172 5.2713 5.2713 7.8661 7.8661 10.4366 10.4366 12.4145 12.4145 12.9169 12.9169 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 = 0.1429-0.5774 0.6415 ( 2082 PWs) bands (ev): -4.0389 -4.0389 -0.9146 -0.9146 -0.6765 -0.6765 0.7964 0.7964 0.9772 0.9772 1.1703 1.1703 2.5309 2.5309 3.8680 3.8680 4.2894 4.2894 6.6508 6.6508 11.9599 11.9599 12.2744 12.2744 14.1022 14.1022 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 = 0.1429-0.5774-0.4082 ( 2075 PWs) bands (ev): -4.0508 -4.0508 -0.9018 -0.9018 -0.6203 -0.6203 0.8338 0.8338 1.0389 1.0389 1.2836 1.2836 2.9226 2.9226 3.0841 3.0841 4.7233 4.7233 5.6275 5.6275 11.7133 11.7133 13.6026 13.6026 14.6982 14.6988 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 = 0.2857-0.6598 0.0583 ( 2074 PWs) bands (ev): -3.9932 -3.9932 -0.9320 -0.9320 -0.7380 -0.7380 0.7198 0.7198 0.9545 0.9545 1.0618 1.0618 2.0604 2.0604 3.9935 3.9935 5.4145 5.4145 6.8699 6.8699 11.4573 11.4573 12.4952 12.4952 13.4985 13.4985 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 = 0.2857-0.6598 0.2333 ( 2072 PWs) bands (ev): -4.0088 -4.0088 -0.9453 -0.9453 -0.7954 -0.7954 0.6602 0.6602 0.8976 0.8976 1.0169 1.0169 2.0054 2.0054 4.5172 4.5172 5.2713 5.2713 7.8661 7.8661 10.4366 10.4366 12.4145 12.4145 12.9169 12.9169 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 = 0.2857-0.6598 0.4082 ( 2059 PWs) bands (ev): -4.0165 -4.0165 -0.9600 -0.9600 -0.8152 -0.8152 0.6037 0.6037 0.9026 0.9026 1.0006 1.0006 2.1134 2.1134 4.0766 4.0766 6.0986 6.0986 7.8451 7.8451 10.6726 10.6726 11.5633 11.5633 12.9460 12.9460 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 = 0.2857-0.6598-0.2916 ( 2078 PWs) bands (ev): -3.9819 -3.9819 -0.9342 -0.9342 -0.6856 -0.6856 0.7276 0.7276 0.9587 0.9587 1.1902 1.1902 2.3931 2.3931 3.5757 3.5757 4.4236 4.4236 7.6162 7.6162 11.0111 11.0111 12.8228 12.8228 13.4291 13.4291 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 6.4668 ev ! total energy = -128.21661948 Ry Harris-Foulkes estimate = -128.21661948 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.41779017 Ry hartree contribution = 23.36234834 Ry xc contribution = -48.43846809 Ry ewald contribution = -81.72266544 Ry smearing contrib. (-TS) = -0.00004412 Ry convergence has been achieved in 8 iterations Writing output data file HgTe.save init_run : 0.54s CPU 0.61s WALL ( 1 calls) electrons : 14.35s CPU 14.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.36s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11.38s CPU 11.77s WALL ( 9 calls) sum_band : 2.44s CPU 2.48s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.48s CPU 0.50s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 836 calls) cegterg : 10.88s CPU 11.18s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.78s WALL ( 396 calls) addusdens : 0.40s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 6.36s CPU 6.52s WALL ( 1654 calls) s_psi : 0.30s CPU 0.28s WALL ( 1654 calls) g_psi : 0.02s CPU 0.01s WALL ( 1214 calls) cdiaghg : 3.62s CPU 3.84s WALL ( 1566 calls) cegterg:over : 0.33s CPU 0.29s WALL ( 1214 calls) cegterg:upda : 0.23s CPU 0.21s WALL ( 1214 calls) cegterg:last : 0.07s CPU 0.09s WALL ( 413 calls) cdiaghg:chol : 0.19s CPU 0.21s WALL ( 1566 calls) cdiaghg:inve : 0.04s CPU 0.06s WALL ( 1566 calls) cdiaghg:para : 0.25s CPU 0.27s WALL ( 3132 calls) Called by h_psi: h_psi:vloc : 5.73s CPU 5.86s WALL ( 1654 calls) h_psi:vnl : 0.60s CPU 0.65s WALL ( 1654 calls) add_vuspsi : 0.34s CPU 0.38s WALL ( 1654 calls) General routines calbec : 0.33s CPU 0.35s WALL ( 2050 calls) fft : 0.11s CPU 0.12s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 6.04s CPU 6.20s WALL ( 142204 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.05s CPU 3.21s WALL ( 142549 calls) PWSCF : 17.51s CPU 19.20s WALL This run was terminated on: 19:45:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=