Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:33 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 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: 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 34 26 7 790 523 84 Max 35 27 8 792 538 89 Sum 1237 955 283 28475 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.4357 a.u. unit-cell volume = 424.4670 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.435671 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: /users/gautes/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: /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 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 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: 28475 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 0.06 Mb ( 148, 28) NL pseudopotentials 0.08 Mb ( 74, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 791) G-vector shells 0.00 Mb ( 248) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 148, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 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 2.9 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.3 total cpu time spent up to now is 7.0 secs total energy = -191.49920198 Ry Harris-Foulkes estimate = -191.51115532 Ry estimated scf accuracy < 0.02089312 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.3 total cpu time spent up to now is 8.9 secs total energy = -191.50390098 Ry Harris-Foulkes estimate = -191.50906241 Ry estimated scf accuracy < 0.00933409 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 2.3 total cpu time spent up to now is 10.7 secs total energy = -191.50617974 Ry Harris-Foulkes estimate = -191.50616752 Ry estimated scf accuracy < 0.00021686 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.4 total cpu time spent up to now is 12.7 secs total energy = -191.50621144 Ry Harris-Foulkes estimate = -191.50621149 Ry estimated scf accuracy < 0.00000328 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.7 total cpu time spent up to now is 14.9 secs total energy = -191.50621275 Ry Harris-Foulkes estimate = -191.50621296 Ry estimated scf accuracy < 0.00000043 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -191.50621284 Ry Harris-Foulkes estimate = -191.50621284 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.2 total cpu time spent up to now is 18.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -14.3304 -14.3304 -14.3304 -14.3304 -13.2955 -13.2955 -13.2955 -13.2955 -13.2924 -13.2924 -4.6043 -4.6043 3.4671 3.4671 5.4563 5.4563 6.2986 6.2986 6.2986 6.2986 10.9476 10.9476 11.7986 11.7986 11.7986 11.7986 12.9203 12.9776 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 ( 2379 PWs) bands (ev): -14.3306 -14.3306 -14.3299 -14.3299 -13.2963 -13.2963 -13.2949 -13.2949 -13.2915 -13.2915 -4.4346 -4.4346 2.5915 2.5915 5.6443 5.6443 6.3233 6.3233 6.7424 6.7424 10.2254 10.2254 10.8999 10.8999 10.9204 10.9204 12.9157 12.9157 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 ( 2400 PWs) bands (ev): -14.3310 -14.3310 -14.3287 -14.3287 -13.2983 -13.2983 -13.2935 -13.2935 -13.2895 -13.2895 -3.9700 -3.9700 1.1370 1.1370 5.8217 5.8217 6.4253 6.4253 7.4117 7.4117 9.0941 9.0941 9.6321 9.6321 9.6618 9.6618 13.6116 13.6116 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 ( 2383 PWs) bands (ev): -14.3313 -14.3313 -14.3277 -14.3277 -13.2999 -13.2999 -13.2923 -13.2923 -13.2878 -13.2878 -3.4380 -3.4380 0.0254 0.0254 5.9933 5.9933 6.5836 6.5836 7.9102 7.9102 8.3539 8.3539 8.7087 8.7087 8.8087 8.8087 15.2491 15.2491 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 ( 2379 PWs) bands (ev): -14.3306 -14.3306 -14.3299 -14.3299 -13.2963 -13.2963 -13.2949 -13.2949 -13.2915 -13.2915 -4.4346 -4.4346 2.5915 2.5915 5.6443 5.6443 6.3233 6.3233 6.7424 6.7424 10.2254 10.2254 10.8999 10.8999 10.9204 10.9204 12.9157 12.9158 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 ( 2381 PWs) bands (ev): -14.3304 -14.3304 -14.3300 -14.3300 -13.2964 -13.2964 -13.2950 -13.2950 -13.2911 -13.2911 -4.3787 -4.3787 2.5566 2.5566 5.3145 5.3145 5.8982 5.8982 7.3555 7.3555 9.2475 9.2475 11.3699 11.3699 11.9001 11.9001 12.0043 12.0043 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 ( 2385 PWs) bands (ev): -14.3306 -14.3306 -14.3291 -14.3291 -13.2978 -13.2978 -13.2944 -13.2944 -13.2892 -13.2892 -4.0136 -4.0136 1.5759 1.5759 5.2162 5.2162 5.7510 5.7510 6.9950 6.9950 9.2465 9.2465 10.8153 10.8153 11.2644 11.2644 12.1097 12.1097 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 ( 2392 PWs) bands (ev): -14.3309 -14.3309 -14.3281 -14.3281 -13.2993 -13.2993 -13.2934 -13.2934 -13.2876 -13.2876 -3.4859 -3.4859 0.4431 0.4431 5.2424 5.2424 5.6609 5.6609 6.5596 6.5596 9.5632 9.5632 9.9466 9.9466 10.5291 10.5291 13.1854 13.1854 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 ( 2379 PWs) bands (ev): -14.3310 -14.3310 -14.3278 -14.3278 -13.2997 -13.2997 -13.2930 -13.2930 -13.2873 -13.2873 -3.2608 -3.2608 0.0290 0.0290 4.9006 4.9006 5.9376 5.9376 6.9840 6.9840 8.9756 8.9756 9.3246 9.3246 10.8107 10.8107 14.9529 14.9529 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 ( 2390 PWs) bands (ev): -14.3308 -14.3308 -14.3284 -14.3284 -13.2986 -13.2986 -13.2937 -13.2937 -13.2883 -13.2883 -3.6604 -3.6604 0.7163 0.7163 4.7678 4.7678 6.4189 6.4189 7.7456 7.7456 8.5613 8.5613 8.8915 8.8915 11.4144 11.4144 13.7114 13.7115 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 ( 2383 PWs) bands (ev): -14.3307 -14.3307 -14.3293 -14.3293 -13.2971 -13.2971 -13.2945 -13.2945 -13.2902 -13.2902 -4.1656 -4.1656 1.8047 1.8047 5.1407 5.1407 6.4579 6.4579 7.5602 7.5602 9.1197 9.1197 9.5104 9.5104 11.6155 11.6155 13.0311 13.0313 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 ( 2400 PWs) bands (ev): -14.3310 -14.3310 -14.3287 -14.3287 -13.2983 -13.2983 -13.2935 -13.2935 -13.2895 -13.2895 -3.9700 -3.9700 1.1370 1.1370 5.8217 5.8217 6.4253 6.4253 7.4117 7.4117 9.0941 9.0941 9.6321 9.6321 9.6618 9.6618 13.6116 13.6117 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 ( 2385 PWs) bands (ev): -14.3306 -14.3306 -14.3291 -14.3291 -13.2978 -13.2978 -13.2944 -13.2944 -13.2892 -13.2892 -4.0136 -4.0136 1.5759 1.5759 5.2162 5.2162 5.7510 5.7510 6.9950 6.9950 9.2465 9.2465 10.8153 10.8153 11.2644 11.2644 12.1097 12.1097 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 ( 2393 PWs) bands (ev): -14.3304 -14.3304 -14.3291 -14.3291 -13.2991 -13.2991 -13.2946 -13.2946 -13.2873 -13.2873 -3.7764 -3.7764 1.6447 1.6447 4.6669 4.6669 5.1797 5.1797 5.4347 5.4347 10.9229 10.9229 10.9660 10.9660 11.8964 11.8964 12.5221 12.5221 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 ( 2375 PWs) bands (ev): -14.3305 -14.3305 -14.3285 -14.3285 -13.3001 -13.3001 -13.2944 -13.2944 -13.2858 -13.2858 -3.3631 -3.3631 1.0845 1.0845 4.0713 4.0713 4.7469 4.7469 5.2531 5.2531 11.0289 11.0289 11.6055 11.6055 11.9964 11.9964 12.4810 12.4810 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 ( 2381 PWs) bands (ev): -14.3304 -14.3304 -14.3283 -14.3283 -13.2998 -13.2998 -13.2942 -13.2942 -13.2860 -13.2860 -3.0722 -3.0722 0.5057 0.5057 3.4748 3.4748 5.0638 5.0638 5.7977 5.7977 10.4977 10.4977 10.9963 10.9963 12.7344 12.7344 12.9918 12.9918 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 ( 2369 PWs) bands (ev): -14.3305 -14.3305 -14.3284 -14.3284 -13.2988 -13.2988 -13.2942 -13.2942 -13.2871 -13.2871 -3.2390 -3.2390 0.4399 0.4399 3.6919 3.6919 5.7284 5.7284 6.6610 6.6610 9.4259 9.4259 9.9739 9.9739 12.6532 12.6532 14.6754 14.6755 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 ( 2390 PWs) bands (ev): -14.3308 -14.3308 -14.3284 -14.3284 -13.2986 -13.2986 -13.2937 -13.2937 -13.2883 -13.2883 -3.6604 -3.6604 0.7163 0.7163 4.7678 4.7678 6.4189 6.4189 7.7456 7.7456 8.5613 8.5613 8.8915 8.8915 11.4144 11.4144 13.7114 13.7114 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 ( 2383 PWs) bands (ev): -14.3313 -14.3313 -14.3277 -14.3277 -13.2999 -13.2999 -13.2923 -13.2923 -13.2878 -13.2878 -3.4380 -3.4380 0.0254 0.0254 5.9933 5.9933 6.5836 6.5836 7.9102 7.9102 8.3539 8.3539 8.7087 8.7087 8.8087 8.8087 15.2491 15.2491 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 ( 2392 PWs) bands (ev): -14.3309 -14.3309 -14.3281 -14.3281 -13.2993 -13.2993 -13.2934 -13.2934 -13.2876 -13.2876 -3.4859 -3.4859 0.4431 0.4431 5.2424 5.2424 5.6609 5.6609 6.5596 6.5596 9.5632 9.5632 9.9466 9.9466 10.5291 10.5291 13.1854 13.1854 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 ( 2375 PWs) bands (ev): -14.3305 -14.3305 -14.3285 -14.3285 -13.3001 -13.3001 -13.2944 -13.2944 -13.2858 -13.2858 -3.3631 -3.3631 1.0845 1.0845 4.0713 4.0713 4.7469 4.7469 5.2531 5.2531 11.0289 11.0289 11.6055 11.6055 11.9964 11.9964 12.4810 12.4810 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 ( 2374 PWs) bands (ev): -14.3307 -14.3307 -14.3283 -14.3283 -13.3016 -13.3016 -13.2945 -13.2945 -13.2840 -13.2840 -3.1460 -3.1460 1.5396 1.5396 3.0768 3.0768 4.2632 4.2632 4.7129 4.7129 10.4215 10.4215 12.5612 12.5612 13.2862 13.2862 13.8575 13.8575 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 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3283 -14.3283 -13.3013 -13.3013 -13.2945 -13.2945 -13.2842 -13.2842 -3.0110 -3.0110 1.2639 1.2639 2.7171 2.7171 4.4703 4.4703 4.9628 4.9628 10.8547 10.8547 12.0379 12.0379 12.7220 12.7220 14.1937 14.1937 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 ( 2381 PWs) bands (ev): -14.3304 -14.3304 -14.3283 -14.3283 -13.2998 -13.2998 -13.2942 -13.2942 -13.2860 -13.2860 -3.0722 -3.0722 0.5057 0.5057 3.4748 3.4748 5.0638 5.0638 5.7977 5.7977 10.4977 10.4977 10.9963 10.9963 12.7344 12.7344 12.9918 12.9918 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 ( 2379 PWs) bands (ev): -14.3310 -14.3310 -14.3278 -14.3278 -13.2997 -13.2997 -13.2930 -13.2930 -13.2873 -13.2873 -3.2608 -3.2608 0.0290 0.0290 4.9006 4.9006 5.9376 5.9376 6.9840 6.9840 8.9756 8.9756 9.3246 9.3246 10.8107 10.8107 14.9529 14.9529 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 ( 2385 PWs) bands (ev): -14.3306 -14.3306 -14.3291 -14.3291 -13.2978 -13.2978 -13.2944 -13.2944 -13.2892 -13.2892 -4.0136 -4.0136 1.5759 1.5759 5.2162 5.2162 5.7510 5.7510 6.9950 6.9950 9.2465 9.2465 10.8153 10.8153 11.2644 11.2644 12.1097 12.1097 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 ( 2383 PWs) bands (ev): -14.3307 -14.3307 -14.3293 -14.3293 -13.2971 -13.2971 -13.2945 -13.2945 -13.2902 -13.2902 -4.1656 -4.1656 1.8047 1.8047 5.1407 5.1407 6.4579 6.4579 7.5602 7.5602 9.1197 9.1197 9.5104 9.5104 11.6155 11.6155 13.0311 13.0312 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 ( 2375 PWs) bands (ev): -14.3305 -14.3305 -14.3287 -14.3287 -13.2988 -13.2988 -13.2943 -13.2943 -13.2875 -13.2875 -3.6113 -3.6113 1.0091 1.0091 4.4376 4.4376 5.4081 5.4081 6.5312 6.5312 9.7420 9.7420 10.5571 10.5571 11.7131 11.7131 12.7592 12.7592 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 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3283 -14.3283 -13.2994 -13.2994 -13.2939 -13.2939 -13.2867 -13.2867 -3.1867 -3.1867 0.4236 0.4236 4.0883 4.0883 4.6204 4.6204 7.1013 7.1013 8.8787 8.8787 11.3758 11.3758 12.1475 12.1475 13.4243 13.4243 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 ( 2392 PWs) bands (ev): -14.3309 -14.3309 -14.3281 -14.3281 -13.2993 -13.2993 -13.2934 -13.2934 -13.2876 -13.2876 -3.4859 -3.4859 0.4431 0.4431 5.2424 5.2424 5.6609 5.6609 6.5596 6.5596 9.5632 9.5632 9.9466 9.9466 10.5291 10.5291 13.1854 13.1854 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 ( 2390 PWs) bands (ev): -14.3308 -14.3308 -14.3284 -14.3284 -13.2986 -13.2986 -13.2937 -13.2937 -13.2883 -13.2883 -3.6604 -3.6604 0.7163 0.7163 4.7678 4.7678 6.4189 6.4189 7.7456 7.7456 8.5613 8.5613 8.8915 8.8915 11.4144 11.4144 13.7114 13.7115 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 ( 2375 PWs) bands (ev): -14.3305 -14.3305 -14.3287 -14.3287 -13.2988 -13.2988 -13.2943 -13.2943 -13.2875 -13.2875 -3.6113 -3.6113 1.0091 1.0091 4.4376 4.4376 5.4081 5.4081 6.5312 6.5312 9.7420 9.7420 10.5571 10.5571 11.7131 11.7131 12.7592 12.7592 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 ( 2375 PWs) bands (ev): -14.3305 -14.3305 -14.3285 -14.3285 -13.3001 -13.3001 -13.2944 -13.2944 -13.2858 -13.2858 -3.3631 -3.3631 1.0845 1.0845 4.0713 4.0713 4.7469 4.7469 5.2531 5.2531 11.0289 11.0289 11.6055 11.6055 11.9964 11.9964 12.4810 12.4810 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 ( 2385 PWs) bands (ev): -14.3304 -14.3304 -14.3284 -14.3284 -13.3005 -13.3005 -13.2943 -13.2943 -13.2852 -13.2852 -3.0716 -3.0716 0.9738 0.9738 3.2542 3.2542 4.0029 4.0029 5.9510 5.9510 10.5748 10.5748 11.3817 11.3817 13.2719 13.2719 13.4054 13.4054 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 ( 2379 PWs) bands (ev): -14.3302 -14.3302 -14.3285 -14.3285 -13.2999 -13.2999 -13.2942 -13.2942 -13.2859 -13.2859 -2.9839 -2.9839 0.6890 0.6890 3.2032 3.2032 3.9342 3.9342 6.9269 6.9269 9.3213 9.3213 12.2726 12.2726 13.2017 13.2017 13.4448 13.4448 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 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3283 -14.3283 -13.2994 -13.2994 -13.2939 -13.2939 -13.2867 -13.2867 -3.1867 -3.1867 0.4236 0.4236 4.0883 4.0883 4.6204 4.6204 7.1013 7.1013 8.8787 8.8787 11.3758 11.3758 12.1475 12.1475 13.4243 13.4243 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 ( 2379 PWs) bands (ev): -14.3310 -14.3310 -14.3278 -14.3278 -13.2997 -13.2997 -13.2930 -13.2930 -13.2873 -13.2873 -3.2608 -3.2608 0.0290 0.0290 4.9006 4.9006 5.9376 5.9376 6.9840 6.9840 8.9756 8.9756 9.3246 9.3246 10.8107 10.8107 14.9529 14.9529 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 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3283 -14.3283 -13.2994 -13.2994 -13.2939 -13.2939 -13.2867 -13.2867 -3.1867 -3.1867 0.4236 0.4236 4.0883 4.0883 4.6204 4.6204 7.1013 7.1013 8.8787 8.8787 11.3758 11.3758 12.1475 12.1475 13.4243 13.4243 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 ( 2385 PWs) bands (ev): -14.3304 -14.3304 -14.3284 -14.3284 -13.3005 -13.3005 -13.2943 -13.2943 -13.2852 -13.2852 -3.0716 -3.0716 0.9738 0.9738 3.2542 3.2542 4.0029 4.0029 5.9510 5.9510 10.5748 10.5748 11.3817 11.3817 13.2719 13.2719 13.4054 13.4054 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 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3283 -14.3283 -13.3013 -13.3013 -13.2945 -13.2945 -13.2842 -13.2842 -3.0110 -3.0110 1.2639 1.2639 2.7171 2.7171 4.4703 4.4703 4.9628 4.9628 10.8547 10.8547 12.0379 12.0379 12.7220 12.7220 14.1937 14.1937 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 ( 2381 PWs) bands (ev): -14.3304 -14.3304 -14.3283 -14.3283 -13.2998 -13.2998 -13.2942 -13.2942 -13.2860 -13.2860 -3.0722 -3.0722 0.5057 0.5057 3.4748 3.4748 5.0638 5.0638 5.7977 5.7977 10.4977 10.4977 10.9963 10.9963 12.7344 12.7344 12.9918 12.9918 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 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3283 -14.3283 -13.2994 -13.2994 -13.2939 -13.2939 -13.2867 -13.2867 -3.1867 -3.1867 0.4236 0.4236 4.0883 4.0883 4.6204 4.6204 7.1013 7.1013 8.8787 8.8787 11.3758 11.3758 12.1475 12.1475 13.4243 13.4243 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 ( 2369 PWs) bands (ev): -14.3305 -14.3305 -14.3284 -14.3284 -13.2988 -13.2988 -13.2942 -13.2942 -13.2871 -13.2871 -3.2390 -3.2390 0.4399 0.4399 3.6919 3.6919 5.7284 5.7284 6.6610 6.6610 9.4259 9.4259 9.9739 9.9739 12.6532 12.6532 14.6753 14.6755 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 ( 2379 PWs) bands (ev): -14.3302 -14.3302 -14.3285 -14.3285 -13.2999 -13.2999 -13.2942 -13.2942 -13.2859 -13.2859 -2.9839 -2.9839 0.6890 0.6890 3.2032 3.2032 3.9342 3.9342 6.9269 6.9269 9.3213 9.3213 12.2726 12.2726 13.2017 13.2017 13.4448 13.4448 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 8.1322 ev ! total energy = -191.50621284 Ry Harris-Foulkes estimate = -191.50621284 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.72281072 Ry hartree contribution = 46.37175434 Ry xc contribution = -64.64720762 Ry ewald contribution = -104.50794884 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SnTe.save init_run : 0.69s CPU 0.73s WALL ( 1 calls) electrons : 15.24s CPU 15.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.54s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.37s CPU 12.63s WALL ( 8 calls) sum_band : 2.56s CPU 2.62s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.29s CPU 0.29s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 748 calls) cegterg : 11.91s CPU 12.04s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.70s WALL ( 352 calls) addusdens : 0.16s CPU 0.17s WALL ( 8 calls) Called by *egterg: h_psi : 8.52s CPU 8.65s WALL ( 1357 calls) s_psi : 0.22s CPU 0.24s WALL ( 1357 calls) g_psi : 0.01s CPU 0.01s WALL ( 961 calls) cdiaghg : 3.01s CPU 2.94s WALL ( 1269 calls) cegterg:over : 0.22s CPU 0.22s WALL ( 961 calls) cegterg:upda : 0.14s CPU 0.17s WALL ( 961 calls) cegterg:last : 0.10s CPU 0.08s WALL ( 352 calls) cdiaghg:chol : 0.16s CPU 0.16s WALL ( 1269 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1269 calls) cdiaghg:para : 0.21s CPU 0.21s WALL ( 2538 calls) Called by h_psi: h_psi:vloc : 8.02s CPU 8.07s WALL ( 1357 calls) h_psi:vnl : 0.49s CPU 0.57s WALL ( 1357 calls) add_vuspsi : 0.28s CPU 0.32s WALL ( 1357 calls) General routines calbec : 0.26s CPU 0.33s WALL ( 1709 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 9.07s CPU 9.07s WALL ( 120436 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.00s CPU 3.25s WALL ( 120742 calls) PWSCF : 18.58s CPU 20.73s WALL This run was terminated on: 21:15:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=