Program PWSCF v.5.1.1 starts on 28Aug2015 at 0:34: 0 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 5 581 385 63 Max 26 20 6 584 403 67 Sum 1213 931 283 27941 18883 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.3983 a.u. unit-cell volume = 418.8441 (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)= 8.398256 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) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 27941 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18883 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 ( 582) G-vector shells 0.00 Mb ( 233) 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 38.5 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 = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.16E-05, avg # of iterations = 3.7 total cpu time spent up to now is 48.2 secs total energy = -191.35457996 Ry Harris-Foulkes estimate = -191.35791619 Ry estimated scf accuracy < 0.01333585 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 51.2 secs total energy = -191.35411088 Ry Harris-Foulkes estimate = -191.35515717 Ry estimated scf accuracy < 0.00396540 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 2.3 total cpu time spent up to now is 54.4 secs total energy = -191.35436873 Ry Harris-Foulkes estimate = -191.35450572 Ry estimated scf accuracy < 0.00055243 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 3.3 total cpu time spent up to now is 57.8 secs total energy = -191.35442315 Ry Harris-Foulkes estimate = -191.35445114 Ry estimated scf accuracy < 0.00005356 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 2.4 total cpu time spent up to now is 60.9 secs total energy = -191.35443728 Ry Harris-Foulkes estimate = -191.35443811 Ry estimated scf accuracy < 0.00000556 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 1.9 total cpu time spent up to now is 63.7 secs total energy = -191.35443793 Ry Harris-Foulkes estimate = -191.35443795 Ry estimated scf accuracy < 0.00000060 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.2 total cpu time spent up to now is 66.9 secs total energy = -191.35443807 Ry Harris-Foulkes estimate = -191.35443811 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 70.2 secs total energy = -191.35443810 Ry Harris-Foulkes estimate = -191.35443811 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.9 total cpu time spent up to now is 73.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2397 PWs) bands (ev): -13.9996 -13.9996 -13.9996 -13.9996 -13.0001 -13.0001 -12.9587 -12.9587 -12.9587 -12.9587 -5.5128 -5.5128 5.1856 5.1856 5.2369 5.2369 6.1368 6.1368 6.1368 6.1368 8.9808 8.9808 9.5249 9.5249 9.5249 9.5249 12.8229 12.8229 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 ( 2343 PWs) bands (ev): -14.0003 -13.9995 -13.9995 -13.9981 -12.9994 -12.9994 -12.9603 -12.9603 -12.9583 -12.9557 -5.3384 -5.3384 3.4198 3.4198 5.2855 5.2855 5.8922 5.8972 6.8116 6.8116 9.4788 9.4788 9.8652 9.8652 9.8786 9.8836 13.7245 13.7247 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 ( 2358 PWs) bands (ev): -13.9998 -13.9992 -13.9992 -13.9970 -12.9976 -12.9976 -12.9638 -12.9638 -12.9547 -12.9515 -4.8691 -4.8691 1.5178 1.5178 4.8950 4.8950 5.4740 5.4790 6.7556 6.7556 10.0353 10.0353 10.3737 10.3788 11.5610 11.5610 14.1082 14.1082 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 ( 2355 PWs) bands (ev): -13.9990 -13.9990 -13.9983 -13.9971 -12.9961 -12.9961 -12.9667 -12.9667 -12.9507 -12.9492 -4.3571 -4.3571 0.2338 0.2338 4.6398 4.6398 5.2114 5.2133 6.5485 6.5485 10.2012 10.2012 10.4848 10.4867 13.1420 13.1420 14.4173 14.4173 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 ( 2343 PWs) bands (ev): -14.0003 -13.9995 -13.9995 -13.9981 -12.9994 -12.9994 -12.9603 -12.9603 -12.9583 -12.9557 -5.3384 -5.3384 3.4198 3.4198 5.2855 5.2855 5.8922 5.8972 6.8116 6.8116 9.4788 9.4788 9.8652 9.8652 9.8786 9.8836 13.7245 13.7245 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 ( 2337 PWs) bands (ev): -14.0009 -14.0009 -13.9975 -13.9975 -12.9994 -12.9994 -12.9595 -12.9595 -12.9575 -12.9575 -5.2790 -5.2790 3.2718 3.2718 4.9946 4.9946 5.4291 5.4291 7.5849 7.5849 8.7857 8.7857 10.2343 10.2343 10.3894 10.3894 13.4671 13.4671 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 0.4034 0.4034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2339 PWs) bands (ev): -14.0032 -14.0002 -13.9968 -13.9950 -13.0012 -12.9956 -12.9624 -12.9603 -12.9561 -12.9535 -4.9014 -4.9007 1.8224 1.8734 4.4426 4.6156 4.9111 4.9636 7.7812 7.9740 9.0680 9.1632 10.9683 11.0045 11.1330 11.1877 13.4638 13.4858 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 ( 2359 PWs) bands (ev): -14.0050 -13.9995 -13.9959 -13.9928 -13.0035 -12.9902 -12.9664 -12.9628 -12.9520 -12.9505 -4.3709 -4.3670 0.4548 0.5163 3.9544 4.1402 4.6354 4.6905 7.6363 7.7720 9.9010 9.9034 11.1107 11.1154 11.9320 11.9695 14.6877 14.7841 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 ( 2353 PWs) bands (ev): -14.0053 -14.0001 -13.9953 -13.9920 -13.0044 -12.9876 -12.9686 -12.9635 -12.9503 -12.9498 -4.1574 -4.1507 0.0160 0.0853 3.6969 3.8718 4.7247 4.7643 7.5494 7.6752 10.2115 10.2139 10.8678 10.8722 13.0556 13.0832 14.5974 14.7738 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 ( 2357 PWs) bands (ev): -14.0038 -14.0011 -13.9955 -13.9935 -13.0033 -12.9906 -12.9664 -12.9623 -12.9531 -12.9509 -4.5504 -4.5474 0.8504 0.9259 3.8103 3.9983 5.0869 5.1233 7.5999 7.7501 10.3044 10.3439 10.5439 10.5457 11.7287 11.7312 14.0327 14.0348 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 ( 2347 PWs) bands (ev): -14.0012 -14.0012 -13.9968 -13.9967 -13.0011 -12.9958 -12.9627 -12.9606 -12.9566 -12.9538 -5.0621 -5.0616 2.2739 2.3480 4.4220 4.6307 5.5269 5.5752 7.4367 7.6146 9.6802 9.8110 9.9330 9.9432 10.8865 10.9338 13.7820 13.7826 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 ( 2358 PWs) bands (ev): -13.9998 -13.9992 -13.9992 -13.9970 -12.9976 -12.9976 -12.9638 -12.9638 -12.9547 -12.9515 -4.8691 -4.8691 1.5178 1.5178 4.8950 4.8950 5.4740 5.4790 6.7556 6.7556 10.0353 10.0353 10.3737 10.3788 11.5610 11.5610 14.1082 14.1083 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 ( 2339 PWs) bands (ev): -14.0032 -14.0002 -13.9968 -13.9950 -13.0012 -12.9956 -12.9624 -12.9603 -12.9561 -12.9535 -4.9014 -4.9007 1.8224 1.8734 4.4426 4.6156 4.9111 4.9636 7.7812 7.9740 9.0680 9.1632 10.9683 11.0045 11.1330 11.1877 13.4638 13.4858 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 ( 2365 PWs) bands (ev): -14.0033 -14.0033 -13.9937 -13.9937 -12.9992 -12.9992 -12.9579 -12.9579 -12.9563 -12.9563 -4.6311 -4.6311 1.3025 1.3025 4.1735 4.1735 4.4611 4.4611 7.8151 7.8151 8.6827 8.6827 12.1302 12.1302 12.1912 12.1912 13.1190 13.1190 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2356 PWs) bands (ev): -14.0072 -14.0016 -13.9931 -13.9907 -13.0054 -12.9923 -12.9610 -12.9585 -12.9532 -12.9531 -4.1713 -4.1662 0.3321 0.3984 3.5534 3.7346 4.0994 4.1638 7.9398 8.0332 8.9646 8.9951 12.0577 12.1014 12.6775 12.6891 14.9106 15.0316 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 ( 2354 PWs) bands (ev): -14.0095 -14.0009 -13.9930 -13.9884 -13.0094 -12.9851 -12.9658 -12.9598 -12.9517 -12.9507 -3.8691 -3.8550 -0.1936 -0.0789 2.9387 3.1398 4.1983 4.2348 8.0258 8.1083 10.3401 10.5483 11.9544 12.1473 12.3399 12.3569 14.1071 14.2303 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 ( 2333 PWs) bands (ev): -14.0082 -14.0012 -13.9938 -13.9891 -13.0084 -12.9841 -12.9683 -12.9607 -12.9517 -12.9506 -4.0907 -4.0802 0.1400 0.2657 2.9182 3.1327 4.5974 4.6263 8.1170 8.2420 10.9300 11.2637 11.4464 11.4804 11.5874 11.8943 14.0470 14.1472 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 ( 2357 PWs) bands (ev): -14.0038 -14.0011 -13.9955 -13.9935 -13.0033 -12.9906 -12.9664 -12.9623 -12.9531 -12.9509 -4.5504 -4.5474 0.8504 0.9259 3.8103 3.9983 5.0869 5.1233 7.5999 7.7501 10.3044 10.3439 10.5439 10.5457 11.7287 11.7312 14.0327 14.0348 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 ( 2355 PWs) bands (ev): -13.9990 -13.9990 -13.9983 -13.9971 -12.9961 -12.9961 -12.9667 -12.9667 -12.9507 -12.9492 -4.3571 -4.3571 0.2338 0.2338 4.6398 4.6398 5.2114 5.2133 6.5485 6.5485 10.2012 10.2012 10.4848 10.4867 13.1420 13.1420 14.4173 14.4173 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 ( 2359 PWs) bands (ev): -14.0050 -13.9995 -13.9959 -13.9928 -13.0035 -12.9902 -12.9664 -12.9628 -12.9520 -12.9505 -4.3709 -4.3670 0.4548 0.5163 3.9544 4.1402 4.6354 4.6905 7.6363 7.7720 9.9010 9.9034 11.1107 11.1154 11.9320 11.9695 14.6877 14.7841 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 ( 2356 PWs) bands (ev): -14.0072 -14.0016 -13.9931 -13.9907 -13.0054 -12.9923 -12.9610 -12.9585 -12.9532 -12.9531 -4.1713 -4.1662 0.3321 0.3984 3.5534 3.7346 4.0994 4.1638 7.9398 8.0332 8.9646 8.9951 12.0577 12.1014 12.6775 12.6891 14.9106 15.0316 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 ( 2349 PWs) bands (ev): -14.0053 -14.0053 -13.9907 -13.9907 -13.0003 -13.0003 -12.9558 -12.9558 -12.9545 -12.9545 -3.8538 -3.8538 -0.1556 -0.1556 3.6762 3.6762 3.9101 3.9101 7.6399 7.6399 8.0807 8.0807 13.9650 13.9650 14.1145 14.1145 14.9381 14.9381 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2356 PWs) bands (ev): -14.0090 -14.0023 -13.9915 -13.9888 -13.0077 -12.9915 -12.9591 -12.9575 -12.9537 -12.9514 -3.7000 -3.6879 -0.4038 -0.3290 3.2130 3.3813 3.8341 3.8893 7.8254 7.8821 8.7071 8.7595 13.5107 13.5942 13.8622 13.8699 14.7095 14.9723 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 0.9954 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2354 PWs) bands (ev): -14.0095 -14.0009 -13.9930 -13.9884 -13.0094 -12.9851 -12.9658 -12.9598 -12.9517 -12.9507 -3.8691 -3.8550 -0.1936 -0.0789 2.9387 3.1398 4.1983 4.2348 8.0258 8.1083 10.3401 10.5483 11.9544 12.1473 12.3399 12.3569 14.1071 14.2303 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 ( 2353 PWs) bands (ev): -14.0053 -14.0001 -13.9953 -13.9920 -13.0044 -12.9876 -12.9686 -12.9635 -12.9503 -12.9498 -4.1574 -4.1507 0.0160 0.0853 3.6969 3.8718 4.7247 4.7643 7.5494 7.6752 10.2115 10.2139 10.8678 10.8722 13.0556 13.0832 14.5974 14.7738 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 ( 2339 PWs) bands (ev): -14.0032 -14.0002 -13.9968 -13.9950 -13.0012 -12.9956 -12.9624 -12.9603 -12.9561 -12.9535 -4.9014 -4.9007 1.8224 1.8734 4.4426 4.6156 4.9111 4.9636 7.7812 7.9740 9.0680 9.1632 10.9683 11.0045 11.1330 11.1877 13.4638 13.4858 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 ( 2347 PWs) bands (ev): -14.0012 -14.0012 -13.9968 -13.9967 -13.0011 -12.9958 -12.9627 -12.9606 -12.9566 -12.9538 -5.0621 -5.0616 2.2739 2.3480 4.4220 4.6307 5.5269 5.5752 7.4367 7.6146 9.6802 9.8110 9.9330 9.9432 10.8865 10.9338 13.7820 13.7826 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 ( 2359 PWs) bands (ev): -14.0060 -14.0007 -13.9947 -13.9920 -13.0049 -12.9907 -12.9642 -12.9600 -12.9537 -12.9523 -4.4754 -4.4718 0.8575 0.9457 3.5931 3.8101 4.5365 4.6598 8.3004 8.6333 9.1812 9.3746 10.9713 11.0460 11.9322 12.0292 14.0680 14.0821 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 ( 2352 PWs) bands (ev): -14.0087 -14.0005 -13.9936 -13.9894 -13.0086 -12.9845 -12.9675 -12.9605 -12.9514 -12.9509 -4.0239 -4.0130 0.0142 0.1245 3.1199 3.3357 4.2077 4.3026 8.4604 8.6894 10.0087 10.0871 11.1634 11.3373 12.4616 12.6251 14.0975 14.2096 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 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2359 PWs) bands (ev): -14.0050 -13.9995 -13.9959 -13.9928 -13.0035 -12.9902 -12.9664 -12.9628 -12.9520 -12.9505 -4.3709 -4.3670 0.4548 0.5163 3.9544 4.1402 4.6354 4.6905 7.6363 7.7720 9.9010 9.9034 11.1107 11.1154 11.9320 11.9695 14.6877 14.7841 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 ( 2357 PWs) bands (ev): -14.0038 -14.0011 -13.9955 -13.9935 -13.0033 -12.9906 -12.9664 -12.9623 -12.9531 -12.9509 -4.5504 -4.5474 0.8504 0.9259 3.8103 3.9983 5.0869 5.1233 7.5999 7.7501 10.3044 10.3439 10.5439 10.5457 11.7287 11.7312 14.0327 14.0348 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 ( 2359 PWs) bands (ev): -14.0060 -14.0007 -13.9947 -13.9920 -13.0049 -12.9907 -12.9642 -12.9600 -12.9537 -12.9523 -4.4754 -4.4718 0.8575 0.9457 3.5931 3.8101 4.5365 4.6598 8.3004 8.6333 9.1812 9.3746 10.9713 11.0460 11.9322 12.0292 14.0680 14.0821 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 ( 2356 PWs) bands (ev): -14.0072 -14.0016 -13.9931 -13.9907 -13.0054 -12.9923 -12.9610 -12.9585 -12.9532 -12.9531 -4.1713 -4.1662 0.3321 0.3984 3.5534 3.7346 4.0994 4.1638 7.9398 8.0332 8.9646 8.9951 12.0577 12.1014 12.6775 12.6891 14.9106 15.0316 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 ( 2351 PWs) bands (ev): -14.0099 -14.0011 -13.9919 -13.9889 -13.0095 -12.9875 -12.9624 -12.9581 -12.9529 -12.9514 -3.8150 -3.8019 -0.2207 -0.1226 3.1993 3.4525 3.6459 3.7651 8.5015 8.7726 8.9747 9.0682 11.8787 11.9410 13.4559 13.5162 14.8870 15.1827 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 0.6390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2347 PWs) bands (ev): -14.0111 -14.0005 -13.9919 -13.9879 -13.0117 -12.9817 -12.9669 -12.9588 -12.9519 -12.9508 -3.7394 -3.7206 -0.3217 -0.1901 2.8632 3.0925 3.7224 3.7924 8.7951 9.0071 10.4301 10.6200 11.2700 11.4016 12.0707 12.1605 14.4919 14.7176 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 0.2532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2352 PWs) bands (ev): -14.0087 -14.0005 -13.9936 -13.9894 -13.0086 -12.9845 -12.9675 -12.9605 -12.9514 -12.9509 -4.0239 -4.0130 0.0142 0.1245 3.1199 3.3357 4.2077 4.3026 8.4604 8.6894 10.0087 10.0871 11.1634 11.3373 12.4616 12.6251 14.0975 14.2096 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 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2353 PWs) bands (ev): -14.0053 -14.0001 -13.9953 -13.9920 -13.0044 -12.9876 -12.9686 -12.9635 -12.9503 -12.9498 -4.1574 -4.1507 0.0160 0.0853 3.6969 3.8718 4.7247 4.7643 7.5494 7.6752 10.2115 10.2139 10.8678 10.8722 13.0556 13.0832 14.5974 14.7738 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 ( 2352 PWs) bands (ev): -14.0087 -14.0005 -13.9936 -13.9894 -13.0086 -12.9845 -12.9675 -12.9605 -12.9514 -12.9509 -4.0239 -4.0130 0.0142 0.1245 3.1199 3.3357 4.2077 4.3026 8.4604 8.6894 10.0087 10.0871 11.1634 11.3373 12.4616 12.6251 14.0975 14.2096 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 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2351 PWs) bands (ev): -14.0099 -14.0011 -13.9919 -13.9889 -13.0095 -12.9875 -12.9624 -12.9581 -12.9529 -12.9514 -3.8150 -3.8019 -0.2207 -0.1226 3.1993 3.4525 3.6459 3.7651 8.5015 8.7726 8.9747 9.0682 11.8787 11.9410 13.4559 13.5162 14.8870 15.1827 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 0.6390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2356 PWs) bands (ev): -14.0090 -14.0023 -13.9915 -13.9888 -13.0077 -12.9915 -12.9591 -12.9575 -12.9537 -12.9514 -3.7000 -3.6879 -0.4038 -0.3290 3.2130 3.3813 3.8341 3.8893 7.8254 7.8821 8.7071 8.7595 13.5107 13.5942 13.8622 13.8699 14.7095 14.9723 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 0.9954 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2354 PWs) bands (ev): -14.0095 -14.0009 -13.9930 -13.9884 -13.0094 -12.9851 -12.9658 -12.9598 -12.9517 -12.9507 -3.8691 -3.8550 -0.1936 -0.0789 2.9387 3.1398 4.1983 4.2348 8.0258 8.1083 10.3401 10.5483 11.9544 12.1473 12.3399 12.3569 14.1071 14.2303 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 ( 2352 PWs) bands (ev): -14.0087 -14.0005 -13.9936 -13.9894 -13.0086 -12.9845 -12.9675 -12.9605 -12.9514 -12.9509 -4.0239 -4.0130 0.0142 0.1245 3.1199 3.3357 4.2077 4.3026 8.4604 8.6894 10.0087 10.0871 11.1634 11.3373 12.4616 12.6251 14.0975 14.2096 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 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2333 PWs) bands (ev): -14.0082 -14.0012 -13.9938 -13.9891 -13.0084 -12.9841 -12.9683 -12.9607 -12.9517 -12.9506 -4.0907 -4.0802 0.1400 0.2657 2.9182 3.1327 4.5974 4.6263 8.1170 8.2420 10.9300 11.2637 11.4464 11.4804 11.5874 11.8943 14.0470 14.1472 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 ( 2347 PWs) bands (ev): -14.0111 -14.0005 -13.9919 -13.9879 -13.0117 -12.9817 -12.9669 -12.9588 -12.9519 -12.9508 -3.7394 -3.7206 -0.3217 -0.1901 2.8632 3.0925 3.7224 3.7924 8.7951 9.0071 10.4301 10.6200 11.2700 11.4016 12.0707 12.1605 14.4919 14.7176 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 0.2532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7804 ev ! total energy = -191.35443810 Ry Harris-Foulkes estimate = -191.35443810 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.52278858 Ry hartree contribution = 49.96758630 Ry xc contribution = -64.89647887 Ry ewald contribution = -100.90262906 Ry smearing contrib. (-TS) = -0.00012791 Ry convergence has been achieved in 9 iterations Writing output data file SnTe.save init_run : 3.62s CPU 14.97s WALL ( 1 calls) electrons : 32.66s CPU 34.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.91s WALL ( 1 calls) potinit : 0.22s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 26.57s CPU 26.85s WALL ( 10 calls) sum_band : 4.55s CPU 4.76s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.78s WALL ( 10 calls) v_h : 0.05s CPU 0.05s WALL ( 10 calls) v_xc : 0.07s CPU 0.38s WALL ( 10 calls) newd : 1.11s CPU 1.40s WALL ( 10 calls) mix_rho : 0.18s CPU 1.00s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.12s WALL ( 924 calls) cegterg : 25.15s CPU 25.18s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.49s WALL ( 440 calls) addusdens : 0.38s CPU 0.38s WALL ( 10 calls) Called by *egterg: h_psi : 15.95s CPU 17.06s WALL ( 1584 calls) s_psi : 1.29s CPU 1.38s WALL ( 1584 calls) g_psi : 0.01s CPU 0.08s WALL ( 1100 calls) cdiaghg : 4.57s CPU 4.30s WALL ( 1496 calls) cegterg:over : 1.67s CPU 1.39s WALL ( 1100 calls) cegterg:upda : 0.04s CPU 0.22s WALL ( 1100 calls) cegterg:last : 0.02s CPU 0.12s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 13.54s CPU 14.09s WALL ( 1584 calls) h_psi:vnl : 2.40s CPU 2.94s WALL ( 1584 calls) add_vuspsi : 0.55s CPU 0.98s WALL ( 1584 calls) General routines calbec : 2.49s CPU 2.43s WALL ( 2024 calls) fft : 0.40s CPU 1.36s WALL ( 304 calls) ffts : 0.02s CPU 0.07s WALL ( 80 calls) fftw : 15.72s CPU 16.07s WALL ( 144664 calls) interpolate : 0.10s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 11.02s CPU 10.94s WALL ( 145048 calls) PWSCF : 0m43.49s CPU 1m17.03s WALL This run was terminated on: 0:35:16 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=