Program PWSCF v.5.1.1 starts on 27Aug2015 at 22:19:12 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 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 39 16 5 1130 294 49 Max 40 17 6 1135 307 53 Sum 1891 769 241 54313 14331 2421 bravais-lattice index = 14 lattice parameter (alat) = 8.1297 a.u. unit-cell volume = 379.9305 (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)= 8.129672 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 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: 54313 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 14331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 84, 26) NL pseudopotentials 0.03 Mb ( 42, 48) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1134) G-vector shells 0.00 Mb ( 381) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 84, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 17.99985, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 37.5 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 4.0 total cpu time spent up to now is 46.3 secs total energy = -120.51318749 Ry Harris-Foulkes estimate = -120.53814401 Ry estimated scf accuracy < 0.06099488 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 1.6 total cpu time spent up to now is 49.0 secs total energy = -120.51776540 Ry Harris-Foulkes estimate = -120.52004273 Ry estimated scf accuracy < 0.00707665 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-05, avg # of iterations = 3.4 total cpu time spent up to now is 52.3 secs total energy = -120.51918011 Ry Harris-Foulkes estimate = -120.51948509 Ry estimated scf accuracy < 0.00151302 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-06, avg # of iterations = 2.5 total cpu time spent up to now is 55.2 secs total energy = -120.51938647 Ry Harris-Foulkes estimate = -120.51949973 Ry estimated scf accuracy < 0.00037257 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 57.6 secs total energy = -120.51943616 Ry Harris-Foulkes estimate = -120.51943751 Ry estimated scf accuracy < 0.00000942 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 4.4 total cpu time spent up to now is 62.0 secs total energy = -120.51945565 Ry Harris-Foulkes estimate = -120.51945420 Ry estimated scf accuracy < 0.00000090 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 1.9 total cpu time spent up to now is 64.3 secs total energy = -120.51945629 Ry Harris-Foulkes estimate = -120.51945573 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 66.9 secs total energy = -120.51945666 Ry Harris-Foulkes estimate = -120.51945633 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 4.0 total cpu time spent up to now is 71.1 secs total energy = -120.51945684 Ry Harris-Foulkes estimate = -120.51945668 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 1.0 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -6.9580 -6.9580 -1.3736 -1.3736 -1.3736 -1.3736 -0.1012 -0.1012 0.5407 0.5407 0.5407 0.5407 5.5879 5.5879 6.3721 6.3721 6.6043 6.6043 6.6043 6.6043 10.9717 10.9717 12.4042 12.4042 12.4042 12.4042 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 ( 1817 PWs) bands (ev): -6.8738 -6.8738 -1.3905 -1.3329 -1.3221 -1.3221 -0.0644 -0.0644 0.5130 0.5130 0.5169 0.6297 4.5058 4.5058 6.2240 6.2240 6.3499 6.4572 7.2255 7.2255 11.1584 11.1584 12.1641 12.1641 12.6664 12.6750 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 ( 1829 PWs) bands (ev): -6.6780 -6.6780 -1.3756 -1.3034 -1.1473 -1.1473 0.0483 0.0483 0.4806 0.4806 0.5859 0.7331 2.9245 2.9245 5.7969 5.7969 5.9215 6.0539 7.6098 7.6098 11.8545 11.8545 12.4627 12.4627 13.0062 13.0239 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 ( 1817 PWs) bands (ev): -6.5141 -6.5141 -1.3423 -1.3103 -0.8963 -0.8963 0.1420 0.1420 0.6912 0.6912 0.7090 0.7771 1.5327 1.5327 5.4801 5.4801 5.6456 5.7054 7.6222 7.6222 12.3365 12.3365 13.0194 13.0234 13.3406 13.3406 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 ( 1817 PWs) bands (ev): -6.8738 -6.8738 -1.3905 -1.3329 -1.3221 -1.3221 -0.0644 -0.0644 0.5130 0.5130 0.5169 0.6297 4.5058 4.5058 6.2240 6.2240 6.3499 6.4572 7.2255 7.2255 11.1584 11.1584 12.1641 12.1641 12.6664 12.6750 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 ( 1816 PWs) bands (ev): -6.8457 -6.8457 -1.3626 -1.3626 -1.3011 -1.3011 -0.0551 -0.0551 0.4900 0.4900 0.6012 0.6012 4.4487 4.4487 5.9393 5.9393 6.0368 6.0368 7.7737 7.7737 10.7464 10.7464 12.3481 12.3481 13.0166 13.0166 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 ( 1816 PWs) bands (ev): -6.6883 -6.6849 -1.3577 -1.2659 -1.2537 -1.1511 0.0259 0.0321 0.4325 0.5444 0.5729 0.7197 3.3059 3.3475 5.3644 5.5114 5.5503 5.6263 8.3743 8.3934 10.7107 10.8960 12.6337 12.8202 13.3591 13.4022 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 ( 1802 PWs) bands (ev): -6.5146 -6.5066 -1.3265 -1.2612 -1.0518 -0.8850 0.1485 0.1551 0.4859 0.6247 0.7170 0.8125 1.9655 1.9931 4.8495 5.0531 5.2664 5.2810 8.5175 8.5302 11.6594 11.6670 12.8605 13.0042 13.4181 13.4298 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 ( 1804 PWs) bands (ev): -6.4601 -6.4499 -1.2907 -1.2906 -0.9523 -0.7621 0.1616 0.2091 0.6932 0.7051 0.9190 0.9328 1.2105 1.3972 4.5772 4.7216 5.3219 5.4035 8.4974 8.5068 11.9295 12.1126 12.9508 13.1454 13.5159 13.6452 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 ( 1817 PWs) bands (ev): -6.5692 -6.5612 -1.3322 -1.2745 -1.1121 -0.9766 0.1062 0.1559 0.4712 0.5178 0.6416 0.7932 2.3812 2.4298 4.7079 4.8135 5.7066 5.8324 8.4355 8.4364 11.8858 12.0775 12.4810 12.5839 12.9759 12.9959 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 ( 1815 PWs) bands (ev): -6.7537 -6.7503 -1.3705 -1.2977 -1.2749 -1.2101 -0.0107 0.0100 0.4629 0.5108 0.5404 0.7004 3.6530 3.6904 5.3544 5.4721 6.1474 6.2768 7.9545 7.9846 11.1120 11.4526 12.1068 12.4130 12.9091 12.9260 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 ( 1829 PWs) bands (ev): -6.6780 -6.6780 -1.3756 -1.3034 -1.1473 -1.1473 0.0483 0.0483 0.4806 0.4806 0.5859 0.7331 2.9245 2.9245 5.7969 5.7969 5.9215 6.0539 7.6098 7.6098 11.8545 11.8545 12.4627 12.4627 13.0062 13.0239 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 ( 1816 PWs) bands (ev): -6.6883 -6.6849 -1.3577 -1.2659 -1.2537 -1.1511 0.0259 0.0321 0.4325 0.5444 0.5729 0.7197 3.3059 3.3475 5.3644 5.5114 5.5503 5.6263 8.3743 8.3934 10.7107 10.8960 12.6337 12.8202 13.3591 13.4022 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 ( 1820 PWs) bands (ev): -6.5841 -6.5841 -1.2943 -1.2943 -1.1239 -1.1239 0.0545 0.0545 0.4927 0.4927 0.7153 0.7153 3.0483 3.0483 4.9659 4.9659 5.0308 5.0308 9.0331 9.0331 9.8615 9.8615 13.7901 13.7901 14.3150 14.3150 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 ( 1799 PWs) bands (ev): -6.4489 -6.4408 -1.2844 -1.1794 -1.1007 -0.8783 0.1185 0.1688 0.4501 0.6762 0.7714 0.8558 2.1968 2.2024 4.2686 4.4888 4.6752 4.7089 9.2637 9.3195 10.1647 10.2931 13.4935 13.6679 14.5487 14.5959 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 ( 1819 PWs) bands (ev): -6.3832 -6.3683 -1.2562 -1.1597 -1.0397 -0.6978 0.2013 0.2651 0.6305 0.7584 0.9866 1.0111 1.3263 1.5556 3.6949 3.8886 4.7583 4.8412 9.3134 9.3815 11.2232 11.2828 13.4742 13.9340 14.2511 14.2693 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 ( 1804 PWs) bands (ev): -6.4378 -6.4230 -1.2455 -1.2377 -1.0535 -0.7742 0.2116 0.2612 0.6305 0.6319 0.7273 0.8491 1.7152 1.9640 3.7392 3.8560 5.2043 5.3246 9.1918 9.2710 11.7126 11.9004 12.7125 13.2274 13.5804 13.6083 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 ( 1817 PWs) bands (ev): -6.5692 -6.5612 -1.3322 -1.2745 -1.1121 -0.9766 0.1062 0.1559 0.4712 0.5178 0.6416 0.7932 2.3812 2.4298 4.7079 4.8135 5.7066 5.8324 8.4355 8.4364 11.8858 12.0775 12.4810 12.5839 12.9759 12.9959 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 ( 1817 PWs) bands (ev): -6.5141 -6.5141 -1.3423 -1.3103 -0.8963 -0.8963 0.1420 0.1420 0.6912 0.6912 0.7090 0.7771 1.5327 1.5327 5.4801 5.4801 5.6456 5.7054 7.6222 7.6222 12.3365 12.3365 13.0194 13.0234 13.3406 13.3406 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 ( 1802 PWs) bands (ev): -6.5146 -6.5066 -1.3265 -1.2612 -1.0518 -0.8850 0.1485 0.1551 0.4859 0.6247 0.7170 0.8125 1.9655 1.9931 4.8495 5.0531 5.2664 5.2810 8.5175 8.5302 11.6594 11.6670 12.8605 13.0042 13.4181 13.4298 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 ( 1799 PWs) bands (ev): -6.4489 -6.4408 -1.2844 -1.1794 -1.1007 -0.8783 0.1185 0.1688 0.4501 0.6762 0.7714 0.8558 2.1968 2.2024 4.2686 4.4888 4.6752 4.7089 9.2637 9.3195 10.1647 10.2931 13.4935 13.6679 14.5487 14.5959 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 ( 1780 PWs) bands (ev): -6.3653 -6.3653 -1.2305 -1.2305 -0.8824 -0.8824 0.1202 0.1202 0.6306 0.6306 0.9547 0.9547 1.8491 1.8491 4.2726 4.2726 4.3056 4.3056 9.3076 9.3076 9.5292 9.5292 14.7702 14.7702 15.4908 15.4908 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 ( 1802 PWs) bands (ev): -6.3398 -6.3295 -1.2450 -1.1474 -0.9820 -0.7156 0.1259 0.2614 0.5411 0.7790 1.0743 1.1394 1.4697 1.4883 3.7936 3.9863 4.3118 4.3639 9.3662 9.4261 10.0474 10.1443 14.6212 14.7150 15.1185 15.4321 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 ( 1819 PWs) bands (ev): -6.3832 -6.3683 -1.2562 -1.1597 -1.0397 -0.6978 0.2013 0.2651 0.6305 0.7584 0.9866 1.0111 1.3263 1.5556 3.6949 3.8886 4.7583 4.8412 9.3134 9.3815 11.2232 11.2828 13.4742 13.9340 14.2511 14.2693 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 ( 1804 PWs) bands (ev): -6.4601 -6.4499 -1.2907 -1.2906 -0.9523 -0.7621 0.1616 0.2091 0.6932 0.7051 0.9190 0.9328 1.2105 1.3972 4.5772 4.7216 5.3219 5.4035 8.4974 8.5068 11.9295 12.1126 12.9508 13.1454 13.5159 13.6452 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 ( 1816 PWs) bands (ev): -6.6883 -6.6849 -1.3577 -1.2659 -1.2537 -1.1511 0.0259 0.0321 0.4325 0.5444 0.5729 0.7197 3.3059 3.3475 5.3644 5.5114 5.5503 5.6263 8.3743 8.3934 10.7107 10.8960 12.6337 12.8202 13.3591 13.4022 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 ( 1815 PWs) bands (ev): -6.7537 -6.7503 -1.3705 -1.2977 -1.2749 -1.2101 -0.0107 0.0100 0.4629 0.5108 0.5404 0.7004 3.6530 3.6904 5.3544 5.4721 6.1474 6.2768 7.9545 7.9846 11.1120 11.4526 12.1068 12.4130 12.9091 12.9260 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 ( 1812 PWs) bands (ev): -6.5409 -6.5322 -1.3092 -1.2200 -1.1687 -0.9716 0.1154 0.1430 0.4127 0.6074 0.6358 0.8046 2.5438 2.6023 4.4291 4.5457 5.2211 5.4017 9.0550 9.1011 10.7590 11.0164 12.5459 12.7125 13.9316 14.0539 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 ( 1801 PWs) bands (ev): -6.4205 -6.4064 -1.2550 -1.2174 -1.0383 -0.7479 0.2066 0.2529 0.5643 0.7009 0.8530 0.9015 1.5554 1.7592 3.9337 4.0968 4.8353 5.0224 9.3437 9.4052 11.5567 11.6788 12.3370 12.7239 14.3587 14.5766 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 ( 1802 PWs) bands (ev): -6.5146 -6.5066 -1.3265 -1.2612 -1.0518 -0.8850 0.1485 0.1551 0.4859 0.6247 0.7170 0.8125 1.9655 1.9931 4.8495 5.0531 5.2664 5.2810 8.5175 8.5302 11.6594 11.6670 12.8605 13.0042 13.4181 13.4298 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 ( 1817 PWs) bands (ev): -6.5692 -6.5612 -1.3322 -1.2745 -1.1121 -0.9766 0.1062 0.1559 0.4712 0.5178 0.6416 0.7932 2.3812 2.4298 4.7079 4.8135 5.7066 5.8324 8.4355 8.4364 11.8858 12.0775 12.4810 12.5839 12.9759 12.9959 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 ( 1812 PWs) bands (ev): -6.5409 -6.5322 -1.3092 -1.2200 -1.1687 -0.9716 0.1154 0.1430 0.4127 0.6074 0.6358 0.8046 2.5438 2.6023 4.4291 4.5457 5.2211 5.4017 9.0550 9.1011 10.7590 11.0164 12.5459 12.7125 13.9316 14.0539 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 ( 1799 PWs) bands (ev): -6.4489 -6.4408 -1.2844 -1.1794 -1.1007 -0.8783 0.1185 0.1688 0.4501 0.6762 0.7714 0.8558 2.1968 2.2024 4.2686 4.4888 4.6752 4.7089 9.2637 9.3195 10.1647 10.2931 13.4935 13.6679 14.5487 14.5959 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 ( 1809 PWs) bands (ev): -6.3660 -6.3529 -1.2394 -1.1318 -1.0606 -0.7270 0.1695 0.3017 0.4762 0.7647 0.9408 1.0086 1.6059 1.7297 3.8564 4.0343 4.2507 4.4035 9.6677 9.7914 10.3650 10.5535 13.2648 13.6624 14.8882 15.2054 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 ( 1799 PWs) bands (ev): -6.3544 -6.3374 -1.2056 -1.1423 -1.0631 -0.6691 0.2188 0.3662 0.6153 0.7782 0.9355 1.1423 1.2689 1.5500 3.5398 3.7515 4.3216 4.4977 9.8133 9.9454 11.3829 11.4860 12.6236 13.1519 14.2485 14.5012 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 ( 1801 PWs) bands (ev): -6.4205 -6.4064 -1.2550 -1.2174 -1.0383 -0.7479 0.2066 0.2529 0.5643 0.7009 0.8530 0.9015 1.5554 1.7592 3.9337 4.0968 4.8353 5.0224 9.3437 9.4052 11.5567 11.6788 12.3370 12.7239 14.3587 14.5766 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 ( 1804 PWs) bands (ev): -6.4601 -6.4499 -1.2907 -1.2906 -0.9523 -0.7621 0.1616 0.2091 0.6932 0.7051 0.9190 0.9328 1.2105 1.3972 4.5772 4.7216 5.3219 5.4035 8.4974 8.5068 11.9295 12.1126 12.9508 13.1454 13.5159 13.6452 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 ( 1801 PWs) bands (ev): -6.4205 -6.4064 -1.2550 -1.2174 -1.0383 -0.7479 0.2066 0.2529 0.5643 0.7009 0.8530 0.9015 1.5554 1.7592 3.9337 4.0968 4.8353 5.0224 9.3437 9.4052 11.5567 11.6788 12.3370 12.7239 14.3587 14.5766 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 ( 1809 PWs) bands (ev): -6.3660 -6.3529 -1.2394 -1.1318 -1.0606 -0.7270 0.1695 0.3017 0.4762 0.7647 0.9408 1.0086 1.6059 1.7297 3.8564 4.0343 4.2507 4.4035 9.6677 9.7914 10.3650 10.5535 13.2648 13.6624 14.8882 15.2054 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 ( 1802 PWs) bands (ev): -6.3398 -6.3295 -1.2450 -1.1474 -0.9820 -0.7156 0.1259 0.2614 0.5411 0.7790 1.0743 1.1394 1.4697 1.4883 3.7936 3.9863 4.3118 4.3639 9.3662 9.4261 10.0474 10.1443 14.6212 14.7150 15.1185 15.4321 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 ( 1819 PWs) bands (ev): -6.3832 -6.3683 -1.2562 -1.1597 -1.0397 -0.6978 0.2013 0.2651 0.6305 0.7584 0.9866 1.0111 1.3263 1.5556 3.6949 3.8886 4.7583 4.8412 9.3134 9.3815 11.2232 11.2828 13.4742 13.9340 14.2511 14.2693 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 ( 1801 PWs) bands (ev): -6.4205 -6.4064 -1.2550 -1.2174 -1.0383 -0.7479 0.2066 0.2529 0.5643 0.7009 0.8530 0.9015 1.5554 1.7592 3.9337 4.0968 4.8353 5.0224 9.3437 9.4052 11.5567 11.6788 12.3370 12.7239 14.3587 14.5766 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 ( 1804 PWs) bands (ev): -6.4378 -6.4230 -1.2455 -1.2377 -1.0535 -0.7742 0.2116 0.2612 0.6305 0.6319 0.7273 0.8491 1.7152 1.9640 3.7392 3.8560 5.2043 5.3246 9.1918 9.2710 11.7126 11.9004 12.7125 13.2274 13.5804 13.6083 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 ( 1799 PWs) bands (ev): -6.3544 -6.3374 -1.2056 -1.1423 -1.0631 -0.6691 0.2188 0.3662 0.6153 0.7782 0.9355 1.1423 1.2689 1.5500 3.5398 3.7515 4.3216 4.4977 9.8133 9.9454 11.3829 11.4860 12.6236 13.1519 14.2485 14.5012 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 6.6043 ev ! total energy = -120.51945698 Ry Harris-Foulkes estimate = -120.51945684 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.53694682 Ry hartree contribution = 25.29952680 Ry xc contribution = -38.45665268 Ry ewald contribution = -81.82537619 Ry smearing contrib. (-TS) = -0.00000809 Ry convergence has been achieved in 10 iterations Writing output data file HgSe.save init_run : 6.50s CPU 18.11s WALL ( 1 calls) electrons : 33.95s CPU 35.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 1.75s WALL ( 1 calls) potinit : 0.30s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 28.06s CPU 28.47s WALL ( 11 calls) sum_band : 4.31s CPU 4.76s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.96s WALL ( 11 calls) v_h : 0.03s CPU 0.05s WALL ( 11 calls) v_xc : 0.15s CPU 0.61s WALL ( 11 calls) newd : 0.91s CPU 1.18s WALL ( 11 calls) mix_rho : 0.52s CPU 1.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 1012 calls) cegterg : 27.05s CPU 27.08s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.31s WALL ( 484 calls) addusdens : 0.44s CPU 0.44s WALL ( 11 calls) Called by *egterg: h_psi : 16.71s CPU 17.89s WALL ( 1889 calls) s_psi : 0.76s CPU 0.93s WALL ( 1889 calls) g_psi : 0.01s CPU 0.03s WALL ( 1361 calls) cdiaghg : 5.54s CPU 5.32s WALL ( 1801 calls) cegterg:over : 1.87s CPU 1.48s WALL ( 1361 calls) cegterg:upda : 0.03s CPU 0.23s WALL ( 1361 calls) cegterg:last : 0.03s CPU 0.11s WALL ( 506 calls) Called by h_psi: h_psi:vloc : 14.70s CPU 15.37s WALL ( 1889 calls) h_psi:vnl : 2.00s CPU 2.49s WALL ( 1889 calls) add_vuspsi : 0.25s CPU 0.67s WALL ( 1889 calls) General routines calbec : 2.30s CPU 2.15s WALL ( 2373 calls) fft : 0.69s CPU 1.48s WALL ( 335 calls) ffts : 0.06s CPU 0.12s WALL ( 88 calls) fftw : 16.13s CPU 16.79s WALL ( 163860 calls) interpolate : 0.18s CPU 0.26s WALL ( 88 calls) Parallel routines fft_scatter : 11.85s CPU 12.34s WALL ( 164283 calls) PWSCF : 0m47.44s CPU 1m17.22s WALL This run was terminated on: 22:20:29 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=