Program PWSCF v.5.1.1 starts on 26Aug2015 at 7:37:16 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 18 5 1349 351 57 Max 47 19 6 1354 369 63 Sum 2125 877 265 64875 17261 2837 bravais-lattice index = 14 lattice parameter (alat) = 8.6308 a.u. unit-cell volume = 454.6031 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.630762 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /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 Hg 12.00 200.59000 Hg( 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: 64875 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17261 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 96, 26) NL pseudopotentials 0.05 Mb ( 48, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1352) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 96, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 17.99970, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 39.3 secs per-process dynamical memory: 33.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 4.2 total cpu time spent up to now is 50.3 secs total energy = -128.23525428 Ry Harris-Foulkes estimate = -128.25128382 Ry estimated scf accuracy < 0.04116135 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 1.1 total cpu time spent up to now is 55.5 secs total energy = -128.23791041 Ry Harris-Foulkes estimate = -128.23952106 Ry estimated scf accuracy < 0.00581172 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60.2 secs total energy = -128.23927861 Ry Harris-Foulkes estimate = -128.23961936 Ry estimated scf accuracy < 0.00158866 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 2.1 total cpu time spent up to now is 63.2 secs total energy = -128.23944959 Ry Harris-Foulkes estimate = -128.23949428 Ry estimated scf accuracy < 0.00049174 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 1.2 total cpu time spent up to now is 66.1 secs total energy = -128.23947801 Ry Harris-Foulkes estimate = -128.23947927 Ry estimated scf accuracy < 0.00000714 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 4.4 total cpu time spent up to now is 71.1 secs total energy = -128.23950105 Ry Harris-Foulkes estimate = -128.23950060 Ry estimated scf accuracy < 0.00000505 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 1.1 total cpu time spent up to now is 73.6 secs total energy = -128.23949995 Ry Harris-Foulkes estimate = -128.23950110 Ry estimated scf accuracy < 0.00000343 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 2.8 total cpu time spent up to now is 76.9 secs total energy = -128.23950089 Ry Harris-Foulkes estimate = -128.23950063 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-10, avg # of iterations = 4.9 total cpu time spent up to now is 82.2 secs total energy = -128.23950113 Ry Harris-Foulkes estimate = -128.23950109 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 84.7 secs total energy = -128.23950119 Ry Harris-Foulkes estimate = -128.23950114 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 88.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): -5.7219 -5.7219 -1.8842 -1.8842 -1.8842 -1.8842 -0.5236 -0.5236 -0.0246 -0.0246 -0.0246 -0.0246 5.5789 5.5789 5.7644 5.7644 6.5425 6.5425 6.5425 6.5425 9.6171 9.6171 10.8578 10.8578 10.8578 10.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5000 0.5000 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2133 PWs) bands (ev): -5.6235 -5.6235 -1.8981 -1.8576 -1.8438 -1.8438 -0.4924 -0.4924 -0.0403 -0.0403 -0.0389 0.0373 4.2216 4.2216 5.7569 5.7569 6.2766 6.3582 7.0346 7.0346 10.0085 10.0085 10.7852 10.7852 11.1471 11.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2154 PWs) bands (ev): -5.3900 -5.3900 -1.8908 -1.8402 -1.7092 -1.7092 -0.3987 -0.3987 -0.0438 -0.0438 0.0096 0.1077 2.5205 2.5205 5.3335 5.3335 5.8370 5.9324 7.1078 7.1078 10.7663 10.7663 11.5086 11.5179 11.6352 11.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2165 PWs) bands (ev): -5.1898 -5.1898 -1.8689 -1.8464 -1.5231 -1.5231 -0.3203 -0.3203 0.0903 0.1351 0.1797 0.1797 1.1266 1.1266 5.0332 5.0332 5.5619 5.6036 6.9882 6.9882 10.9890 10.9890 11.5312 11.5330 13.0292 13.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2133 PWs) bands (ev): -5.6235 -5.6235 -1.8981 -1.8576 -1.8438 -1.8438 -0.4924 -0.4924 -0.0403 -0.0403 -0.0389 0.0373 4.2216 4.2216 5.7569 5.7569 6.2766 6.3582 7.0346 7.0346 10.0085 10.0085 10.7852 10.7852 11.1471 11.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2145 PWs) bands (ev): -5.5904 -5.5904 -1.8754 -1.8754 -1.8312 -1.8312 -0.4846 -0.4846 -0.0554 -0.0554 0.0192 0.0192 4.1472 4.1472 5.4945 5.4945 5.8480 5.8480 7.6553 7.6553 9.5282 9.5282 11.0348 11.0348 11.5664 11.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2149 PWs) bands (ev): -5.4009 -5.4002 -1.8758 -1.8157 -1.7865 -1.7096 -0.4179 -0.4112 -0.0852 -0.0143 0.0075 0.1023 2.9082 2.9195 4.9931 5.0226 5.3059 5.4072 7.9428 8.0959 9.6670 9.9415 11.4703 11.6839 11.9665 12.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2143 PWs) bands (ev): -5.1870 -5.1843 -1.8568 -1.8111 -1.6438 -1.4973 -0.3172 -0.3081 -0.0148 0.0558 0.1410 0.1756 1.5079 1.5767 4.5266 4.5355 5.0247 5.0676 7.8987 8.0270 10.5651 10.5732 11.8237 11.8907 12.2750 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2167 PWs) bands (ev): -5.1188 -5.1150 -1.8330 -1.8308 -1.5785 -1.3994 -0.3015 -0.2699 0.0967 0.1101 0.3000 0.3492 0.8517 1.0047 4.2569 4.2741 5.0985 5.1336 7.8408 7.9587 10.7733 10.8856 11.6853 11.7301 13.0167 13.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2157 PWs) bands (ev): -5.2540 -5.2518 -1.8590 -1.8218 -1.6921 -1.5654 -0.3519 -0.3128 -0.0342 -0.0044 0.0491 0.1578 1.9255 2.0145 4.3627 4.4003 5.4669 5.5486 7.8420 7.9836 10.8580 10.9188 11.4839 11.5001 11.8552 11.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2145 PWs) bands (ev): -5.4793 -5.4788 -1.8848 -1.8354 -1.8092 -1.7535 -0.4475 -0.4310 -0.0673 -0.0373 -0.0206 0.0877 3.2861 3.3113 5.0011 5.0291 5.9291 6.0183 7.6120 7.7430 10.0757 10.5778 10.7407 11.0256 11.5333 11.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2154 PWs) bands (ev): -5.3900 -5.3900 -1.8908 -1.8402 -1.7092 -1.7092 -0.3987 -0.3987 -0.0438 -0.0438 0.0096 0.1077 2.5205 2.5205 5.3335 5.3335 5.8370 5.9324 7.1078 7.1078 10.7663 10.7663 11.5086 11.5179 11.6352 11.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2149 PWs) bands (ev): -5.4009 -5.4002 -1.8758 -1.8157 -1.7865 -1.7096 -0.4179 -0.4112 -0.0852 -0.0143 0.0075 0.1023 2.9082 2.9195 4.9931 5.0226 5.3059 5.4072 7.9428 8.0959 9.6670 9.9415 11.4703 11.6839 11.9665 12.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2165 PWs) bands (ev): -5.2763 -5.2763 -1.8281 -1.8281 -1.6887 -1.6887 -0.3908 -0.3908 -0.0466 -0.0466 0.1078 0.1078 2.5564 2.5564 4.5942 4.5942 4.7834 4.7834 8.2793 8.2793 9.1531 9.1531 12.6186 12.6186 13.0383 13.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2162 PWs) bands (ev): -5.1063 -5.1031 -1.8247 -1.7590 -1.6616 -1.4784 -0.3284 -0.2943 -0.0705 0.0712 0.1882 0.2191 1.6411 1.7058 4.0263 4.0383 4.4195 4.4642 8.3427 8.5171 9.4229 9.5592 12.3773 12.5813 13.2807 13.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2172 PWs) bands (ev): -5.0219 -5.0151 -1.8087 -1.7329 -1.6450 -1.3172 -0.2613 -0.2183 0.0497 0.1297 0.3519 0.4338 0.8533 1.0939 3.4423 3.4690 4.5203 4.5495 8.4260 8.5995 10.4586 10.5941 12.3727 12.8238 13.0321 13.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2157 PWs) bands (ev): -5.0896 -5.0837 -1.8034 -1.7843 -1.6652 -1.3841 -0.2659 -0.2321 0.0888 0.0891 0.1162 0.2523 1.2362 1.4923 3.4203 3.4931 4.9462 5.0164 8.4097 8.6157 10.8457 11.1227 11.8963 12.2042 12.3321 12.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2157 PWs) bands (ev): -5.2540 -5.2518 -1.8590 -1.8218 -1.6921 -1.5654 -0.3519 -0.3128 -0.0342 -0.0044 0.0491 0.1578 1.9255 2.0145 4.3627 4.4003 5.4669 5.5486 7.8420 7.9836 10.8580 10.9188 11.4839 11.5001 11.8552 11.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2165 PWs) bands (ev): -5.1898 -5.1898 -1.8689 -1.8464 -1.5231 -1.5231 -0.3203 -0.3203 0.0903 0.1351 0.1797 0.1797 1.1266 1.1266 5.0332 5.0332 5.5619 5.6036 6.9882 6.9882 10.9890 10.9890 11.5312 11.5330 13.0293 13.0293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2143 PWs) bands (ev): -5.1870 -5.1843 -1.8568 -1.8111 -1.6438 -1.4973 -0.3172 -0.3081 -0.0148 0.0558 0.1410 0.1756 1.5079 1.5767 4.5266 4.5355 5.0247 5.0676 7.8987 8.0270 10.5651 10.5732 11.8237 11.8907 12.2750 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2162 PWs) bands (ev): -5.1063 -5.1031 -1.8247 -1.7590 -1.6616 -1.4784 -0.3284 -0.2943 -0.0705 0.0712 0.1882 0.2191 1.6411 1.7058 4.0263 4.0383 4.4195 4.4642 8.3427 8.5171 9.4229 9.5592 12.3773 12.5813 13.2807 13.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2160 PWs) bands (ev): -5.0054 -5.0054 -1.7871 -1.7871 -1.4803 -1.4803 -0.3208 -0.3208 0.0463 0.0463 0.3334 0.3334 1.2491 1.2491 3.9554 3.9554 4.1249 4.1249 8.1917 8.1917 8.8298 8.8298 14.0622 14.0622 14.4279 14.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2185 PWs) bands (ev): -4.9696 -4.9644 -1.7980 -1.7361 -1.5680 -1.3267 -0.3097 -0.2116 -0.0159 0.1362 0.4562 0.5392 0.8453 0.9422 3.5948 3.6095 4.1015 4.1186 8.3186 8.4643 9.2722 9.3672 13.6327 13.7013 14.2623 14.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2172 PWs) bands (ev): -5.0219 -5.0151 -1.8087 -1.7329 -1.6450 -1.3172 -0.2613 -0.2183 0.0497 0.1297 0.3519 0.4338 0.8533 1.0939 3.4423 3.4690 4.5203 4.5495 8.4260 8.5995 10.4586 10.5941 12.3727 12.8238 13.0321 13.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2167 PWs) bands (ev): -5.1188 -5.1150 -1.8330 -1.8308 -1.5785 -1.3994 -0.3015 -0.2699 0.0967 0.1101 0.3000 0.3492 0.8517 1.0047 4.2569 4.2741 5.0985 5.1336 7.8408 7.9587 10.7733 10.8856 11.6853 11.7301 13.0167 13.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2149 PWs) bands (ev): -5.4009 -5.4002 -1.8758 -1.8157 -1.7865 -1.7096 -0.4179 -0.4112 -0.0852 -0.0143 0.0075 0.1023 2.9082 2.9195 4.9931 5.0226 5.3059 5.4072 7.9428 8.0959 9.6670 9.9415 11.4703 11.6839 11.9665 12.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2145 PWs) bands (ev): -5.4793 -5.4788 -1.8848 -1.8354 -1.8092 -1.7535 -0.4475 -0.4310 -0.0673 -0.0373 -0.0206 0.0877 3.2861 3.3113 5.0011 5.0291 5.9291 6.0183 7.6120 7.7430 10.0757 10.5778 10.7407 11.0256 11.5333 11.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2160 PWs) bands (ev): -5.2193 -5.2166 -1.8414 -1.7858 -1.7268 -1.5568 -0.3428 -0.3201 -0.0884 0.0379 0.0611 0.1700 2.0515 2.1493 4.0906 4.1791 4.9528 5.0617 8.4029 8.6756 9.8004 10.1768 11.3720 11.6028 12.5842 12.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2180 PWs) bands (ev): -5.0685 -5.0625 -1.8055 -1.7779 -1.6462 -1.3642 -0.2644 -0.2352 0.0258 0.1028 0.2477 0.3087 1.0859 1.2939 3.6318 3.7087 4.5980 4.6705 8.6018 8.8398 10.5311 10.7490 11.4021 11.7384 13.1146 13.5509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2143 PWs) bands (ev): -5.1870 -5.1843 -1.8568 -1.8111 -1.6438 -1.4973 -0.3172 -0.3081 -0.0148 0.0558 0.1410 0.1756 1.5079 1.5767 4.5266 4.5355 5.0247 5.0676 7.8987 8.0270 10.5651 10.5732 11.8237 11.8907 12.2750 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2157 PWs) bands (ev): -5.2540 -5.2518 -1.8590 -1.8218 -1.6921 -1.5654 -0.3519 -0.3128 -0.0342 -0.0044 0.0491 0.1578 1.9255 2.0145 4.3627 4.4003 5.4669 5.5486 7.8420 7.9836 10.8580 10.9188 11.4839 11.5001 11.8552 11.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2160 PWs) bands (ev): -5.2193 -5.2166 -1.8414 -1.7858 -1.7268 -1.5568 -0.3428 -0.3201 -0.0884 0.0379 0.0611 0.1700 2.0515 2.1493 4.0906 4.1791 4.9528 5.0617 8.4029 8.6756 9.8004 10.1768 11.3720 11.6028 12.5842 12.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2162 PWs) bands (ev): -5.1063 -5.1031 -1.8247 -1.7590 -1.6616 -1.4784 -0.3284 -0.2943 -0.0705 0.0712 0.1882 0.2191 1.6411 1.7058 4.0263 4.0383 4.4195 4.4642 8.3427 8.5171 9.4229 9.5592 12.3773 12.5813 13.2807 13.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2170 PWs) bands (ev): -5.0014 -4.9950 -1.7930 -1.7309 -1.6354 -1.3327 -0.2834 -0.1849 -0.0574 0.1286 0.3357 0.4067 1.0398 1.1834 3.5924 3.7507 3.9710 4.0913 8.7007 8.9876 9.5738 9.7965 12.1823 12.5532 13.7153 14.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2170 PWs) bands (ev): -4.9856 -4.9771 -1.7731 -1.7112 -1.6772 -1.2740 -0.2485 -0.1447 0.0309 0.1394 0.3908 0.5424 0.7434 1.0155 3.3038 3.4080 4.0897 4.1280 8.9409 9.2346 10.6062 10.7813 11.6803 12.0827 12.7834 13.0188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2180 PWs) bands (ev): -5.0685 -5.0625 -1.8055 -1.7779 -1.6462 -1.3642 -0.2644 -0.2352 0.0258 0.1028 0.2477 0.3087 1.0859 1.2939 3.6318 3.7087 4.5980 4.6705 8.6018 8.8398 10.5311 10.7490 11.4021 11.7384 13.1146 13.5509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2167 PWs) bands (ev): -5.1188 -5.1150 -1.8330 -1.8308 -1.5785 -1.3994 -0.3015 -0.2699 0.0967 0.1101 0.3000 0.3492 0.8517 1.0047 4.2569 4.2741 5.0985 5.1336 7.8408 7.9587 10.7733 10.8856 11.6853 11.7301 13.0167 13.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2180 PWs) bands (ev): -5.0685 -5.0625 -1.8055 -1.7779 -1.6462 -1.3642 -0.2644 -0.2352 0.0258 0.1028 0.2477 0.3087 1.0859 1.2939 3.6318 3.7087 4.5980 4.6705 8.6018 8.8398 10.5311 10.7490 11.4021 11.7384 13.1146 13.5509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2170 PWs) bands (ev): -5.0014 -4.9950 -1.7930 -1.7309 -1.6354 -1.3327 -0.2834 -0.1849 -0.0574 0.1286 0.3357 0.4067 1.0398 1.1834 3.5924 3.7507 3.9710 4.0913 8.7007 8.9876 9.5738 9.7965 12.1823 12.5532 13.7153 14.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2185 PWs) bands (ev): -4.9696 -4.9644 -1.7980 -1.7361 -1.5680 -1.3267 -0.3097 -0.2116 -0.0159 0.1362 0.4562 0.5392 0.8453 0.9422 3.5948 3.6095 4.1015 4.1186 8.3186 8.4643 9.2722 9.3672 13.6327 13.7013 14.2623 14.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2172 PWs) bands (ev): -5.0219 -5.0151 -1.8087 -1.7329 -1.6450 -1.3172 -0.2613 -0.2183 0.0497 0.1297 0.3519 0.4338 0.8533 1.0939 3.4423 3.4690 4.5203 4.5495 8.4260 8.5995 10.4586 10.5941 12.3727 12.8238 13.0321 13.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2180 PWs) bands (ev): -5.0685 -5.0625 -1.8055 -1.7779 -1.6462 -1.3642 -0.2644 -0.2352 0.0258 0.1028 0.2477 0.3087 1.0859 1.2939 3.6318 3.7087 4.5980 4.6705 8.6018 8.8398 10.5311 10.7490 11.4021 11.7384 13.1146 13.5509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2157 PWs) bands (ev): -5.0896 -5.0837 -1.8034 -1.7843 -1.6652 -1.3841 -0.2659 -0.2321 0.0888 0.0891 0.1162 0.2523 1.2362 1.4923 3.4203 3.4931 4.9462 5.0164 8.4097 8.6157 10.8457 11.1227 11.8963 12.2042 12.3321 12.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2170 PWs) bands (ev): -4.9856 -4.9771 -1.7731 -1.7112 -1.6772 -1.2740 -0.2485 -0.1447 0.0309 0.1394 0.3908 0.5424 0.7434 1.0155 3.3038 3.4080 4.0897 4.1280 8.9409 9.2346 10.6062 10.7813 11.6803 12.0827 12.7834 13.0188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5425 ev ! total energy = -128.23950126 Ry Harris-Foulkes estimate = -128.23950120 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.59286901 Ry hartree contribution = 27.03603963 Ry xc contribution = -48.60794809 Ry ewald contribution = -77.07471570 Ry smearing contrib. (-TS) = -0.00000808 Ry convergence has been achieved in 11 iterations Writing output data file HgTe.save init_run : 6.22s CPU 16.10s WALL ( 1 calls) electrons : 46.64s CPU 49.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 1.80s WALL ( 1 calls) potinit : 0.31s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 37.12s CPU 37.72s WALL ( 12 calls) sum_band : 6.48s CPU 7.01s WALL ( 12 calls) v_of_rho : 0.24s CPU 0.95s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.22s CPU 0.66s WALL ( 12 calls) newd : 2.15s CPU 2.36s WALL ( 12 calls) mix_rho : 0.24s CPU 1.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.13s WALL ( 1100 calls) cegterg : 35.46s CPU 35.65s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.54s WALL ( 528 calls) addusdens : 0.96s CPU 0.98s WALL ( 12 calls) Called by *egterg: h_psi : 22.34s CPU 23.71s WALL ( 2036 calls) s_psi : 1.61s CPU 1.80s WALL ( 2036 calls) g_psi : 0.01s CPU 0.04s WALL ( 1464 calls) cdiaghg : 6.35s CPU 6.13s WALL ( 1948 calls) cegterg:over : 2.49s CPU 2.02s WALL ( 1464 calls) cegterg:upda : 0.05s CPU 0.31s WALL ( 1464 calls) cegterg:last : 0.05s CPU 0.16s WALL ( 583 calls) Called by h_psi: h_psi:vloc : 18.74s CPU 19.54s WALL ( 2036 calls) h_psi:vnl : 3.58s CPU 4.14s WALL ( 2036 calls) add_vuspsi : 0.67s CPU 1.23s WALL ( 2036 calls) General routines calbec : 3.94s CPU 3.70s WALL ( 2564 calls) fft : 0.67s CPU 1.52s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 20.59s CPU 21.17s WALL ( 180856 calls) interpolate : 0.20s CPU 0.22s WALL ( 96 calls) Parallel routines fft_scatter : 14.59s CPU 15.02s WALL ( 181318 calls) PWSCF : 1m 1.73s CPU 1m32.62s WALL This run was terminated on: 7:38:48 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=