Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:39:39 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 19 5 593 394 63 Max 26 20 6 598 407 67 Sum 1237 955 283 28571 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.4490 a.u. unit-cell volume = 426.4873 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.449033 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 Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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: /home/autes/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 Sn 14.00 118.71000 Sn( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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: 28571 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 114, 28) NL pseudopotentials 0.06 Mb ( 57, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 596) G-vector shells 0.00 Mb ( 227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 114, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 19.99869, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 39.2 secs per-process dynamical memory: 30.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.5 total cpu time spent up to now is 48.6 secs total energy = -191.50467644 Ry Harris-Foulkes estimate = -191.51155221 Ry estimated scf accuracy < 0.02133164 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.5 total cpu time spent up to now is 51.7 secs total energy = -191.50592011 Ry Harris-Foulkes estimate = -191.50652398 Ry estimated scf accuracy < 0.00360981 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 2.6 total cpu time spent up to now is 55.1 secs total energy = -191.50642647 Ry Harris-Foulkes estimate = -191.50634413 Ry estimated scf accuracy < 0.00070618 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 2.6 total cpu time spent up to now is 58.0 secs total energy = -191.50647589 Ry Harris-Foulkes estimate = -191.50646372 Ry estimated scf accuracy < 0.00003351 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.8 total cpu time spent up to now is 61.3 secs total energy = -191.50648003 Ry Harris-Foulkes estimate = -191.50648128 Ry estimated scf accuracy < 0.00000529 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 64.6 secs total energy = -191.50648062 Ry Harris-Foulkes estimate = -191.50648105 Ry estimated scf accuracy < 0.00000112 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-09, avg # of iterations = 1.7 total cpu time spent up to now is 67.4 secs total energy = -191.50648071 Ry Harris-Foulkes estimate = -191.50648073 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 71.2 secs total energy = -191.50648076 Ry Harris-Foulkes estimate = -191.50648076 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 total cpu time spent up to now is 73.8 secs total energy = -191.50648075 Ry Harris-Foulkes estimate = -191.50648076 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.84E-11, avg # of iterations = 2.0 total cpu time spent up to now is 76.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -14.3935 -14.3935 -14.3935 -14.3935 -13.3584 -13.3584 -13.3584 -13.3584 -13.3555 -13.3555 -4.6341 -4.6341 3.3835 3.3835 5.4052 5.4052 6.2459 6.2459 6.2459 6.2459 10.8725 10.8725 11.7225 11.7225 11.7225 11.7225 12.8640 12.9181 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2385 PWs) bands (ev): -14.3937 -14.3937 -14.3930 -14.3930 -13.3592 -13.3592 -13.3578 -13.3578 -13.3547 -13.3547 -4.4656 -4.4656 2.5230 2.5230 5.5910 5.5910 6.2708 6.2708 6.6800 6.6800 10.1554 10.1554 10.8309 10.8309 10.8493 10.8493 12.8585 12.8585 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 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2403 PWs) bands (ev): -14.3940 -14.3940 -14.3918 -14.3918 -13.3612 -13.3612 -13.3565 -13.3565 -13.3526 -13.3526 -4.0050 -4.0050 1.0843 1.0843 5.7687 5.7687 6.3726 6.3726 7.3427 7.3427 9.0299 9.0299 9.5698 9.5698 9.5941 9.5941 13.5490 13.5490 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2407 PWs) bands (ev): -14.3943 -14.3943 -14.3909 -14.3909 -13.3627 -13.3627 -13.3554 -13.3554 -13.3510 -13.3510 -3.4786 -3.4786 -0.0161 -0.0161 5.9399 5.9399 6.5303 6.5303 7.8433 7.8433 8.2897 8.2897 8.6437 8.6437 8.7504 8.7504 15.1761 15.1762 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 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2385 PWs) bands (ev): -14.3937 -14.3937 -14.3930 -14.3930 -13.3592 -13.3592 -13.3578 -13.3578 -13.3547 -13.3547 -4.4656 -4.4656 2.5230 2.5230 5.5910 5.5910 6.2708 6.2708 6.6800 6.6800 10.1554 10.1554 10.8309 10.8309 10.8493 10.8493 12.8585 12.8585 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 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2385 PWs) bands (ev): -14.3935 -14.3935 -14.3931 -14.3931 -13.3593 -13.3593 -13.3580 -13.3580 -13.3542 -13.3542 -4.4103 -4.4103 2.4871 2.4871 5.2648 5.2648 5.8485 5.8485 7.2890 7.2890 9.1832 9.1832 11.2946 11.2946 11.8245 11.8245 11.9526 11.9526 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2391 PWs) bands (ev): -14.3937 -14.3937 -14.3922 -14.3922 -13.3607 -13.3607 -13.3574 -13.3574 -13.3524 -13.3524 -4.0482 -4.0482 1.5179 1.5179 5.1673 5.1673 5.7015 5.7015 6.9343 6.9343 9.1760 9.1760 10.7433 10.7433 11.1936 11.1936 12.0535 12.0535 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2396 PWs) bands (ev): -14.3940 -14.3940 -14.3913 -14.3913 -13.3622 -13.3622 -13.3564 -13.3564 -13.3508 -13.3508 -3.5258 -3.5258 0.3976 0.3976 5.1939 5.1939 5.6126 5.6126 6.5003 6.5003 9.4946 9.4946 9.8793 9.8793 10.4538 10.4538 13.1256 13.1256 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2396 PWs) bands (ev): -14.3940 -14.3940 -14.3910 -14.3910 -13.3625 -13.3625 -13.3560 -13.3560 -13.3505 -13.3505 -3.3036 -3.3036 -0.0119 -0.0119 4.8548 4.8548 5.8870 5.8870 6.9230 6.9230 8.9105 8.9105 9.2581 9.2581 10.7349 10.7349 14.8852 14.8852 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 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2394 PWs) bands (ev): -14.3939 -14.3939 -14.3915 -14.3915 -13.3615 -13.3615 -13.3567 -13.3567 -13.3515 -13.3515 -3.6984 -3.6984 0.6673 0.6673 4.7232 4.7232 6.3648 6.3648 7.6788 7.6788 8.4963 8.4963 8.8288 8.8288 11.3399 11.3399 13.6479 13.6480 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 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2411 PWs) bands (ev): -14.3937 -14.3937 -14.3924 -14.3924 -13.3600 -13.3600 -13.3575 -13.3575 -13.3533 -13.3533 -4.1989 -4.1989 1.7445 1.7445 5.0937 5.0937 6.4030 6.4030 7.4897 7.4897 9.0557 9.0557 9.4469 9.4469 11.5449 11.5449 12.9680 12.9681 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 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2403 PWs) bands (ev): -14.3940 -14.3940 -14.3918 -14.3918 -13.3612 -13.3612 -13.3565 -13.3565 -13.3526 -13.3526 -4.0050 -4.0050 1.0843 1.0843 5.7687 5.7687 6.3726 6.3726 7.3427 7.3427 9.0299 9.0299 9.5698 9.5698 9.5941 9.5941 13.5490 13.5490 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2391 PWs) bands (ev): -14.3937 -14.3937 -14.3922 -14.3922 -13.3607 -13.3607 -13.3574 -13.3574 -13.3524 -13.3524 -4.0482 -4.0482 1.5179 1.5179 5.1673 5.1673 5.7015 5.7015 6.9343 6.9343 9.1760 9.1760 10.7433 10.7433 11.1936 11.1936 12.0535 12.0535 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2409 PWs) bands (ev): -14.3935 -14.3935 -14.3922 -14.3922 -13.3619 -13.3619 -13.3576 -13.3576 -13.3505 -13.3505 -3.8134 -3.8134 1.5847 1.5847 4.6218 4.6218 5.1345 5.1345 5.3842 5.3842 10.8398 10.8398 10.9181 10.9181 11.8163 11.8163 12.4414 12.4414 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 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2399 PWs) bands (ev): -14.3936 -14.3936 -14.3917 -14.3917 -13.3629 -13.3629 -13.3574 -13.3574 -13.3490 -13.3490 -3.4048 -3.4048 1.0324 1.0324 4.0294 4.0294 4.7017 4.7017 5.2039 5.2039 10.9733 10.9733 11.5315 11.5315 11.9165 11.9165 12.3942 12.3942 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 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2385 PWs) bands (ev): -14.3935 -14.3935 -14.3915 -14.3915 -13.3626 -13.3626 -13.3571 -13.3571 -13.3492 -13.3492 -3.1178 -3.1178 0.4607 0.4607 3.4377 3.4377 5.0176 5.0176 5.7433 5.7433 10.4244 10.4244 10.9217 10.9217 12.6700 12.6700 12.9084 12.9084 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 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2373 PWs) bands (ev): -14.3936 -14.3936 -14.3915 -14.3915 -13.3617 -13.3617 -13.3571 -13.3571 -13.3503 -13.3503 -3.2820 -3.2820 0.3940 0.3940 3.6546 3.6546 5.6788 5.6788 6.6021 6.6021 9.3581 9.3581 9.8991 9.8991 12.5747 12.5747 14.6034 14.6036 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 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2394 PWs) bands (ev): -14.3939 -14.3939 -14.3915 -14.3915 -13.3615 -13.3615 -13.3567 -13.3567 -13.3515 -13.3515 -3.6984 -3.6984 0.6673 0.6673 4.7232 4.7232 6.3648 6.3648 7.6788 7.6788 8.4963 8.4963 8.8288 8.8288 11.3399 11.3399 13.6479 13.6479 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 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2407 PWs) bands (ev): -14.3943 -14.3943 -14.3909 -14.3909 -13.3627 -13.3627 -13.3554 -13.3554 -13.3510 -13.3510 -3.4786 -3.4786 -0.0161 -0.0161 5.9399 5.9399 6.5303 6.5303 7.8433 7.8433 8.2897 8.2897 8.6437 8.6437 8.7504 8.7504 15.1761 15.1762 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2396 PWs) bands (ev): -14.3940 -14.3940 -14.3913 -14.3913 -13.3622 -13.3622 -13.3564 -13.3564 -13.3508 -13.3508 -3.5258 -3.5258 0.3976 0.3976 5.1939 5.1939 5.6126 5.6126 6.5003 6.5003 9.4946 9.4946 9.8793 9.8793 10.4538 10.4538 13.1256 13.1256 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2399 PWs) bands (ev): -14.3936 -14.3936 -14.3917 -14.3917 -13.3629 -13.3629 -13.3574 -13.3574 -13.3490 -13.3490 -3.4048 -3.4048 1.0324 1.0324 4.0294 4.0294 4.7017 4.7017 5.2039 5.2039 10.9733 10.9733 11.5315 11.5315 11.9165 11.9165 12.3942 12.3942 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 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2402 PWs) bands (ev): -14.3937 -14.3937 -14.3914 -14.3914 -13.3644 -13.3644 -13.3575 -13.3575 -13.3473 -13.3473 -3.1907 -3.1907 1.4828 1.4828 3.0386 3.0386 4.2214 4.2214 4.6704 4.6704 10.3752 10.3752 12.4746 12.4746 13.1983 13.1983 13.7599 13.7599 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 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2392 PWs) bands (ev): -14.3936 -14.3936 -14.3914 -14.3914 -13.3641 -13.3641 -13.3574 -13.3574 -13.3475 -13.3475 -3.0576 -3.0576 1.2099 1.2099 2.6852 2.6852 4.4264 4.4264 4.9161 4.9161 10.8045 10.8045 11.9558 11.9558 12.6371 12.6371 14.0973 14.0973 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 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2385 PWs) bands (ev): -14.3935 -14.3935 -14.3915 -14.3915 -13.3626 -13.3626 -13.3571 -13.3571 -13.3492 -13.3492 -3.1178 -3.1178 0.4607 0.4607 3.4377 3.4377 5.0176 5.0176 5.7433 5.7433 10.4244 10.4244 10.9217 10.9217 12.6700 12.6700 12.9084 12.9084 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 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2396 PWs) bands (ev): -14.3940 -14.3940 -14.3910 -14.3910 -13.3625 -13.3625 -13.3560 -13.3560 -13.3505 -13.3505 -3.3036 -3.3036 -0.0119 -0.0119 4.8548 4.8548 5.8870 5.8870 6.9230 6.9230 8.9105 8.9105 9.2581 9.2581 10.7349 10.7349 14.8852 14.8852 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 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2391 PWs) bands (ev): -14.3937 -14.3937 -14.3922 -14.3922 -13.3607 -13.3607 -13.3574 -13.3574 -13.3524 -13.3524 -4.0482 -4.0482 1.5179 1.5179 5.1673 5.1673 5.7015 5.7015 6.9343 6.9343 9.1760 9.1760 10.7433 10.7433 11.1936 11.1936 12.0535 12.0535 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2411 PWs) bands (ev): -14.3937 -14.3937 -14.3924 -14.3924 -13.3600 -13.3600 -13.3575 -13.3575 -13.3533 -13.3533 -4.1989 -4.1989 1.7445 1.7445 5.0937 5.0937 6.4030 6.4030 7.4897 7.4897 9.0557 9.0557 9.4469 9.4469 11.5449 11.5449 12.9679 12.9680 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 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2403 PWs) bands (ev): -14.3936 -14.3936 -14.3918 -14.3918 -13.3616 -13.3616 -13.3573 -13.3573 -13.3507 -13.3507 -3.6499 -3.6499 0.9568 0.9568 4.3955 4.3955 5.3600 5.3600 6.4722 6.4722 9.6742 9.6742 10.4787 10.4787 11.6533 11.6533 12.6843 12.6843 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 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2404 PWs) bands (ev): -14.3936 -14.3936 -14.3914 -14.3914 -13.3622 -13.3622 -13.3569 -13.3569 -13.3499 -13.3499 -3.2305 -3.2305 0.3787 0.3787 4.0478 4.0478 4.5762 4.5762 7.0386 7.0386 8.8156 8.8156 11.2975 11.2975 12.0686 12.0686 13.3595 13.3595 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 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2396 PWs) bands (ev): -14.3940 -14.3940 -14.3913 -14.3913 -13.3622 -13.3622 -13.3564 -13.3564 -13.3508 -13.3508 -3.5258 -3.5258 0.3976 0.3976 5.1939 5.1939 5.6126 5.6126 6.5003 6.5003 9.4946 9.4946 9.8793 9.8793 10.4538 10.4538 13.1256 13.1256 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2394 PWs) bands (ev): -14.3939 -14.3939 -14.3915 -14.3915 -13.3615 -13.3615 -13.3567 -13.3567 -13.3515 -13.3515 -3.6984 -3.6984 0.6673 0.6673 4.7232 4.7232 6.3648 6.3648 7.6788 7.6788 8.4963 8.4963 8.8288 8.8288 11.3399 11.3399 13.6479 13.6479 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 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2403 PWs) bands (ev): -14.3936 -14.3936 -14.3918 -14.3918 -13.3616 -13.3616 -13.3573 -13.3573 -13.3507 -13.3507 -3.6499 -3.6499 0.9568 0.9568 4.3955 4.3955 5.3600 5.3600 6.4722 6.4722 9.6742 9.6742 10.4787 10.4787 11.6533 11.6533 12.6843 12.6843 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 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2399 PWs) bands (ev): -14.3936 -14.3936 -14.3917 -14.3917 -13.3629 -13.3629 -13.3574 -13.3574 -13.3490 -13.3490 -3.4048 -3.4048 1.0324 1.0324 4.0294 4.0294 4.7017 4.7017 5.2039 5.2039 10.9733 10.9733 11.5315 11.5315 11.9165 11.9165 12.3942 12.3942 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 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2389 PWs) bands (ev): -14.3935 -14.3935 -14.3916 -14.3916 -13.3633 -13.3633 -13.3573 -13.3573 -13.3484 -13.3484 -3.1172 -3.1172 0.9233 0.9233 3.2176 3.2176 3.9638 3.9638 5.8962 5.8962 10.5010 10.5010 11.3290 11.3290 13.1844 13.1844 13.3141 13.3141 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 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2387 PWs) bands (ev): -14.3933 -14.3933 -14.3917 -14.3917 -13.3627 -13.3627 -13.3571 -13.3571 -13.3491 -13.3491 -3.0307 -3.0307 0.6415 0.6415 3.1686 3.1686 3.8946 3.8946 6.8656 6.8656 9.2537 9.2537 12.2012 12.2012 13.1238 13.1238 13.3706 13.3706 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 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2404 PWs) bands (ev): -14.3936 -14.3936 -14.3914 -14.3914 -13.3622 -13.3622 -13.3569 -13.3569 -13.3499 -13.3499 -3.2305 -3.2305 0.3787 0.3787 4.0478 4.0478 4.5762 4.5762 7.0386 7.0386 8.8156 8.8156 11.2975 11.2975 12.0686 12.0686 13.3595 13.3595 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 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2396 PWs) bands (ev): -14.3940 -14.3940 -14.3910 -14.3910 -13.3625 -13.3625 -13.3560 -13.3560 -13.3505 -13.3505 -3.3036 -3.3036 -0.0119 -0.0119 4.8548 4.8548 5.8870 5.8870 6.9230 6.9230 8.9105 8.9105 9.2581 9.2581 10.7349 10.7349 14.8852 14.8852 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 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2404 PWs) bands (ev): -14.3936 -14.3936 -14.3914 -14.3914 -13.3622 -13.3622 -13.3569 -13.3569 -13.3499 -13.3499 -3.2305 -3.2305 0.3787 0.3787 4.0478 4.0478 4.5762 4.5762 7.0386 7.0386 8.8156 8.8156 11.2975 11.2975 12.0686 12.0686 13.3595 13.3595 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 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2389 PWs) bands (ev): -14.3935 -14.3935 -14.3916 -14.3916 -13.3633 -13.3633 -13.3573 -13.3573 -13.3484 -13.3484 -3.1172 -3.1172 0.9233 0.9233 3.2176 3.2176 3.9638 3.9638 5.8962 5.8962 10.5010 10.5010 11.3290 11.3290 13.1844 13.1844 13.3141 13.3141 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 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2392 PWs) bands (ev): -14.3936 -14.3936 -14.3914 -14.3914 -13.3641 -13.3641 -13.3574 -13.3574 -13.3475 -13.3475 -3.0576 -3.0576 1.2099 1.2099 2.6852 2.6852 4.4264 4.4264 4.9161 4.9161 10.8045 10.8045 11.9558 11.9558 12.6371 12.6371 14.0973 14.0973 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 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2385 PWs) bands (ev): -14.3935 -14.3935 -14.3915 -14.3915 -13.3626 -13.3626 -13.3571 -13.3571 -13.3492 -13.3492 -3.1178 -3.1178 0.4607 0.4607 3.4377 3.4377 5.0176 5.0176 5.7433 5.7433 10.4244 10.4244 10.9217 10.9217 12.6700 12.6700 12.9084 12.9084 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 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2404 PWs) bands (ev): -14.3936 -14.3936 -14.3914 -14.3914 -13.3622 -13.3622 -13.3569 -13.3569 -13.3499 -13.3499 -3.2305 -3.2305 0.3787 0.3787 4.0478 4.0478 4.5762 4.5762 7.0386 7.0386 8.8156 8.8156 11.2975 11.2975 12.0686 12.0686 13.3595 13.3595 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 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2373 PWs) bands (ev): -14.3936 -14.3936 -14.3915 -14.3915 -13.3617 -13.3617 -13.3571 -13.3571 -13.3503 -13.3503 -3.2820 -3.2820 0.3940 0.3940 3.6546 3.6546 5.6788 5.6788 6.6021 6.6021 9.3581 9.3581 9.8991 9.8991 12.5747 12.5747 14.6034 14.6035 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 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2387 PWs) bands (ev): -14.3933 -14.3933 -14.3917 -14.3917 -13.3627 -13.3627 -13.3571 -13.3571 -13.3491 -13.3491 -3.0307 -3.0307 0.6415 0.6415 3.1686 3.1686 3.8946 3.8946 6.8656 6.8656 9.2537 9.2537 12.2012 12.2012 13.1238 13.1238 13.3706 13.3706 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 0.0000 0.0000 the Fermi energy is 8.0666 ev ! total energy = -191.50648075 Ry Harris-Foulkes estimate = -191.50648075 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.97557074 Ry hartree contribution = 46.45396245 Ry xc contribution = -64.64220584 Ry ewald contribution = -104.34266662 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SnTe.save init_run : 9.43s CPU 20.84s WALL ( 1 calls) electrons : 35.33s CPU 37.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 2.44s WALL ( 1 calls) potinit : 0.14s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 28.65s CPU 29.23s WALL ( 11 calls) sum_band : 4.89s CPU 5.44s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.90s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.56s WALL ( 11 calls) newd : 1.46s CPU 1.62s WALL ( 11 calls) mix_rho : 0.48s CPU 1.23s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.16s WALL ( 1012 calls) cegterg : 27.10s CPU 27.23s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.53s WALL ( 484 calls) addusdens : 0.41s CPU 0.41s WALL ( 11 calls) Called by *egterg: h_psi : 17.22s CPU 18.63s WALL ( 1735 calls) s_psi : 1.42s CPU 1.56s WALL ( 1735 calls) g_psi : 0.00s CPU 0.03s WALL ( 1207 calls) cdiaghg : 4.74s CPU 4.50s WALL ( 1647 calls) cegterg:over : 1.78s CPU 1.50s WALL ( 1207 calls) cegterg:upda : 0.04s CPU 0.23s WALL ( 1207 calls) cegterg:last : 0.02s CPU 0.13s WALL ( 484 calls) Called by h_psi: h_psi:vloc : 14.63s CPU 15.39s WALL ( 1735 calls) h_psi:vnl : 2.57s CPU 3.18s WALL ( 1735 calls) add_vuspsi : 0.59s CPU 1.05s WALL ( 1735 calls) General routines calbec : 2.73s CPU 2.66s WALL ( 2219 calls) fft : 0.31s CPU 1.34s WALL ( 335 calls) ffts : 0.03s CPU 0.08s WALL ( 88 calls) fftw : 16.95s CPU 17.54s WALL ( 156964 calls) interpolate : 0.08s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 11.84s CPU 11.70s WALL ( 157387 calls) PWSCF : 0m51.57s CPU 1m21.26s WALL This run was terminated on: 16:40:59 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=